but-2-yne;N,2-dimethylpropanamide;ethane;5-methyl-2-(2-methylpropyl)-1H-imidazole;2-methyl-5-propan-2-yl-1H-imidazole;5-methyl-2-propan-2-yl-1H-imidazole;2-methyl-5-propan-2-yl-1,3,4-oxadiazole;5-methyl-2-propan-2-yl-1,3-oxazole;5-methyl-3-propan-2-yl-1H-pyrazole;4-methyl-2-propan-2-yl-1H-pyrimidin-6-one;1-methyl-4-propan-2-yltriazole;4-methyl-2-propan-2-yltriazole;5-methyl-3-propan-2-yl-1H-1,2,4-triazole;5-phenyl-2-propan-2-yl-1H-imidazole;3-phenyl-5-propan-2-yl-1H-pyrazole;2-phenyl-5-propan-2-yl-3H-pyrrole;tris(2-propan-2-yl-1H-benzimidazole);2-propan-2-yl-5-prop-1-ynyl-1H-imidazole;5-propan-2-yl-3-prop-1-ynyl-2H-pyrrole;toluene

C180H275N37O4 — CID 161056910

IUPACbut-2-yne;N,2-dimethylpropanamide;ethane;5-methyl-2-(2-methylpropyl)-1H-imidazole;2-methyl-5-propan-2-yl-1H-imidazole;5-methyl-2-propan-2-yl-1H-imidazole;2-methyl-5-propan-2-yl-1,3,4-oxadiazole;5-methyl-2-propan-2-yl-1,3-oxazole;5-methyl-3-propan-2-yl-1H-pyrazole;4-methyl-2-propan-2-yl-1H-pyrimidin-6-one;1-methyl-4-propan-2-yltriazole;4-methyl-2-propan-2-yltriazole;5-methyl-3-propan-2-yl-1H-1,2,4-triazole;5-phenyl-2-propan-2-yl-1H-imidazole;3-phenyl-5-propan-2-yl-1H-pyrazole;2-phenyl-5-propan-2-yl-3H-pyrrole;tris(2-propan-2-yl-1H-benzimidazole);2-propan-2-yl-5-prop-1-ynyl-1H-imidazole;5-propan-2-yl-3-prop-1-ynyl-2H-pyrrole;toluene
SMILESCC.CC.CC.CC.CC.CC#CC.CC#CC1=CC(C(C)C)=NC1.CC#Cc1cnc(C(C)C)[nH]1.CC(C)C1=CCC(c2ccccc2)=N1.CC(C)c1cc(-c2ccccc2)n[nH]1.CC(C)c1cn(C)nn1.CC(C)c1nc2ccccc2[nH]1.CC(C)c1nc2ccccc2[nH]1.CC(C)c1nc2ccccc2[nH]1.CC(C)c1ncc(-c2ccccc2)[nH]1.CNC(=O)C(C)C.Cc1cc(=O)[nH]c(C(C)C)n1.Cc1cc(C(C)C)n[nH]1.Cc1ccccc1.Cc1cnc(C(C)C)[nH]1.Cc1cnc(C(C)C)o1.Cc1cnc(CC(C)C)[nH]1.Cc1cnn(C(C)C)n1.Cc1nc(C(C)C)n[nH]1.Cc1ncc(C(C)C)[nH]1.Cc1nnc(C(C)C)o1
InChIInChI=1S/C13H15N.2C12H14N2.3C10H12N2.C10H13N.C9H12N2.C8H12N2O.C8H14N2.3C7H12N2.C7H11NO.C7H8.3C6H11N3.C6H10N2O.C5H11NO.C4H6.5C2H6/c1-10(2)12-8-9-13(14-12)11-6-4-3-5-7-11;1-9(2)12-13-8-11(14-12)10-6-4-3-5-7-10;1-9(2)11-8-12(14-13-11)10-6-4-3-5-7-10;3*1-7(2)10-11-8-5-3-4-6-9(8)12-10;1-4-5-9-6-10(8(2)3)11-7-9;1-4-5-8-6-10-9(11-8)7(2)3;1-5(2)8-9-6(3)4-7(11)10-8;1-6(2)4-8-9-5-7(3)10-8;1-5(2)7-4-8-6(3)9-7;1-5(2)7-8-4-6(3)9-7;1-5(2)7-4-6(3)8-9-7;1-5(2)7-8-4-6(3)9-7;1-7-5-3-2-4-6-7;1-5(2)6-4-9(3)8-7-6;1-5(2)9-7-4-6(3)8-9;1-4(2)6-7-5(3)8-9-6;1-4(2)6-8-7-5(3)9-6;1-4(2)5(7)6-3;1-3-4-2;5*1-2/h3-8,10H,9H2,1-2H3;2*3-9H,1-2H3,(H,13,14);3*3-7H,1-2H3,(H,11,12);6,8H,7H2,1-3H3;6-7H,1-3H3,(H,10,11);4-5H,1-3H3,(H,9,10,11);5-6H,4H2,1-3H3,(H,9,10);3*4-5H,1-3H3,(H,8,9);4-5H,1-3H3;2-6H,1H3;2*4-5H,1-3H3;4H,1-3H3,(H,7,8,9);4H,1-3H3;4H,1-3H3,(H,6,7);1-2H3;5*1-2H3
InChIKeyUCWKBHUMAYZXCC-UHFFFAOYSA-N
MW3021.43 g/mol
LogP45.97
Rot. Bonds23

About but-2-yne;N,2-dimethylpropanamide;ethane;5-methyl-2-(2-methylpropyl)-1H-imidazole;2-methyl-5-propan-2-yl-1H-imidazole;5-methyl-2-propan-2-yl-1H-imidazole;2-methyl-5-propan-2-yl-1,3,4-oxadiazole;5-methyl-2-propan-2-yl-1,3-oxazole;5-methyl-3-propan-2-yl-1H-pyrazole;4-methyl-2-propan-2-yl-1H-pyrimidin-6-one;1-methyl-4-propan-2-yltriazole;4-methyl-2-propan-2-yltriazole;5-methyl-3-propan-2-yl-1H-1,2,4-triazole;5-phenyl-2-propan-2-yl-1H-imidazole;3-phenyl-5-propan-2-yl-1H-pyrazole;2-phenyl-5-propan-2-yl-3H-pyrrole;tris(2-propan-2-yl-1H-benzimidazole);2-propan-2-yl-5-prop-1-ynyl-1H-imidazole;5-propan-2-yl-3-prop-1-ynyl-2H-pyrrole;toluene

but-2-yne;N,2-dimethylpropanamide;ethane;5-methyl-2-(2-methylpropyl)-1H-imidazole;2-methyl-5-propan-2-yl-1H-imidazole;5-methyl-2-propan-2-yl-1H-imidazole;2-methyl-5-propan-2-yl-1,3,4-oxadiazole;5-methyl-2-propan-2-yl-1,3-oxazole;5-methyl-3-propan-2-yl-1H-pyrazole;4-methyl-2-propan-2-yl-1H-pyrimidin-6-one;1-methyl-4-propan-2-yltriazole;4-methyl-2-propan-2-yltriazole;5-methyl-3-propan-2-yl-1H-1,2,4-triazole;5-phenyl-2-propan-2-yl-1H-imidazole;3-phenyl-5-propan-2-yl-1H-pyrazole;2-phenyl-5-propan-2-yl-3H-pyrrole;tris(2-propan-2-yl-1H-benzimidazole);2-propan-2-yl-5-prop-1-ynyl-1H-imidazole;5-propan-2-yl-3-prop-1-ynyl-2H-pyrrole;toluene (PubChem CID 161056910) has the molecular formula C180H275N37O4 and a molecular weight of 3021.43 g/mol. Its IUPAC name is but-2-yne;N,2-dimethylpropanamide;ethane;5-methyl-2-(2-methylpropyl)-1H-imidazole;2-methyl-5-propan-2-yl-1H-imidazole;5-methyl-2-propan-2-yl-1H-imidazole;2-methyl-5-propan-2-yl-1,3,4-oxadiazole;5-methyl-2-propan-2-yl-1,3-oxazole;5-methyl-3-propan-2-yl-1H-pyrazole;4-methyl-2-propan-2-yl-1H-pyrimidin-6-one;1-methyl-4-propan-2-yltriazole;4-methyl-2-propan-2-yltriazole;5-methyl-3-propan-2-yl-1H-1,2,4-triazole;5-phenyl-2-propan-2-yl-1H-imidazole;3-phenyl-5-propan-2-yl-1H-pyrazole;2-phenyl-5-propan-2-yl-3H-pyrrole;tris(2-propan-2-yl-1H-benzimidazole);2-propan-2-yl-5-prop-1-ynyl-1H-imidazole;5-propan-2-yl-3-prop-1-ynyl-2H-pyrrole;toluene.

Molecular Properties

Compound Namebut-2-yne;N,2-dimethylpropanamide;ethane;5-methyl-2-(2-methylpropyl)-1H-imidazole;2-methyl-5-propan-2-yl-1H-imidazole;5-methyl-2-propan-2-yl-1H-imidazole;2-methyl-5-propan-2-yl-1,3,4-oxadiazole;5-methyl-2-propan-2-yl-1,3-oxazole;5-methyl-3-propan-2-yl-1H-pyrazole;4-methyl-2-propan-2-yl-1H-pyrimidin-6-one;1-methyl-4-propan-2-yltriazole;4-methyl-2-propan-2-yltriazole;5-methyl-3-propan-2-yl-1H-1,2,4-triazole;5-phenyl-2-propan-2-yl-1H-imidazole;3-phenyl-5-propan-2-yl-1H-pyrazole;2-phenyl-5-propan-2-yl-3H-pyrrole;tris(2-propan-2-yl-1H-benzimidazole);2-propan-2-yl-5-prop-1-ynyl-1H-imidazole;5-propan-2-yl-3-prop-1-ynyl-2H-pyrrole;toluene
PubChem CID161056910
Molecular FormulaC180H275N37O4
Molecular Weight3021.43 g/mol
Exact Mass3019.25
IUPAC Namebut-2-yne;N,2-dimethylpropanamide;ethane;5-methyl-2-(2-methylpropyl)-1H-imidazole;2-methyl-5-propan-2-yl-1H-imidazole;5-methyl-2-propan-2-yl-1H-imidazole;2-methyl-5-propan-2-yl-1,3,4-oxadiazole;5-methyl-2-propan-2-yl-1,3-oxazole;5-methyl-3-propan-2-yl-1H-pyrazole;4-methyl-2-propan-2-yl-1H-pyrimidin-6-one;1-methyl-4-propan-2-yltriazole;4-methyl-2-propan-2-yltriazole;5-methyl-3-propan-2-yl-1H-1,2,4-triazole;5-phenyl-2-propan-2-yl-1H-imidazole;3-phenyl-5-propan-2-yl-1H-pyrazole;2-phenyl-5-propan-2-yl-3H-pyrrole;tris(2-propan-2-yl-1H-benzimidazole);2-propan-2-yl-5-prop-1-ynyl-1H-imidazole;5-propan-2-yl-3-prop-1-ynyl-2H-pyrrole;toluene
SMILESCC.CC.CC.CC.CC.CC#CC.CC#CC1=CC(C(C)C)=NC1.CC#Cc1cnc(C(C)C)[nH]1.CC(C)C1=CCC(c2ccccc2)=N1.CC(C)c1cc(-c2ccccc2)n[nH]1.CC(C)c1cn(C)nn1.CC(C)c1nc2ccccc2[nH]1.CC(C)c1nc2ccccc2[nH]1.CC(C)c1nc2ccccc2[nH]1.CC(C)c1ncc(-c2ccccc2)[nH]1.CNC(=O)C(C)C.Cc1cc(=O)[nH]c(C(C)C)n1.Cc1cc(C(C)C)n[nH]1.Cc1ccccc1.Cc1cnc(C(C)C)[nH]1.Cc1cnc(C(C)C)o1.Cc1cnc(CC(C)C)[nH]1.Cc1cnn(C(C)C)n1.Cc1nc(C(C)C)n[nH]1.Cc1ncc(C(C)C)[nH]1.Cc1nnc(C(C)C)o1
InChIInChI=1S/C13H15N.2C12H14N2.3C10H12N2.C10H13N.C9H12N2.C8H12N2O.C8H14N2.3C7H12N2.C7H11NO.C7H8.3C6H11N3.C6H10N2O.C5H11NO.C4H6.5C2H6/c1-10(2)12-8-9-13(14-12)11-6-4-3-5-7-11;1-9(2)12-13-8-11(14-12)10-6-4-3-5-7-10;1-9(2)11-8-12(14-13-11)10-6-4-3-5-7-10;3*1-7(2)10-11-8-5-3-4-6-9(8)12-10;1-4-5-9-6-10(8(2)3)11-7-9;1-4-5-8-6-10-9(11-8)7(2)3;1-5(2)8-9-6(3)4-7(11)10-8;1-6(2)4-8-9-5-7(3)10-8;1-5(2)7-4-8-6(3)9-7;1-5(2)7-8-4-6(3)9-7;1-5(2)7-4-6(3)8-9-7;1-5(2)7-8-4-6(3)9-7;1-7-5-3-2-4-6-7;1-5(2)6-4-9(3)8-7-6;1-5(2)9-7-4-6(3)8-9;1-4(2)6-7-5(3)8-9-6;1-4(2)6-8-7-5(3)9-6;1-4(2)5(7)6-3;1-3-4-2;5*1-2/h3-8,10H,9H2,1-2H3;2*3-9H,1-2H3,(H,13,14);3*3-7H,1-2H3,(H,11,12);6,8H,7H2,1-3H3;6-7H,1-3H3,(H,10,11);4-5H,1-3H3,(H,9,10,11);5-6H,4H2,1-3H3,(H,9,10);3*4-5H,1-3H3,(H,8,9);4-5H,1-3H3;2-6H,1H3;2*4-5H,1-3H3;4H,1-3H3,(H,7,8,9);4H,1-3H3;4H,1-3H3,(H,6,7);1-2H3;5*1-2H3
InChIKeyUCWKBHUMAYZXCC-UHFFFAOYSA-N
XLogP45.97
TPSA554.31 Ų
H-Bond Donors13
H-Bond Acceptors28
Rotatable Bonds23
Heavy Atoms221
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003021.43
LogP ≤ 545.97
H-Bond Donors ≤ 513
H-Bond Acceptors ≤ 1028

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze but-2-yne;N,2-dimethylpropanamide;ethane;5-methyl-2-(2-methylpropyl)-1H-imidazole;2-methyl-5-propan-2-yl-1H-imidazole;5-methyl-2-propan-2-yl-1H-imidazole;2-methyl-5-propan-2-yl-1,3,4-oxadiazole;5-methyl-2-propan-2-yl-1,3-oxazole;5-methyl-3-propan-2-yl-1H-pyrazole;4-methyl-2-propan-2-yl-1H-pyrimidin-6-one;1-methyl-4-propan-2-yltriazole;4-methyl-2-propan-2-yltriazole;5-methyl-3-propan-2-yl-1H-1,2,4-triazole;5-phenyl-2-propan-2-yl-1H-imidazole;3-phenyl-5-propan-2-yl-1H-pyrazole;2-phenyl-5-propan-2-yl-3H-pyrrole;tris(2-propan-2-yl-1H-benzimidazole);2-propan-2-yl-5-prop-1-ynyl-1H-imidazole;5-propan-2-yl-3-prop-1-ynyl-2H-pyrrole;toluene with MolForge

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Launch Full Analysis

Related Compounds

bis(1,4-dimethyl-2-propan-2-ylimidazole);bis(1,5-dimethyl-2-propan-2-ylimidazole);1,3-dimethyl-5-propan-2-ylpyrazole;1,4-dimethyl-3-propan-2-ylpyrazole;1,4-dimethyl-5-propan-2-ylpyrazole;1,5-dimethyl-3-propan-2-ylpyrazole;1,2-dimethyl-5-propan-2-ylpyrrole;bis(1,3-dimethyl-2-propan-2-ylpyrrole);bis(1,3-dimethyl-4-propan-2-ylpyrrole);bis(1-methyl-2-propan-2-ylimidazole);tetrakis(5-methyl-2-propan-2-yl-1H-imidazole);5-methyl-2-propan-2-yl-1,3-oxazole;1-methyl-3-propan-2-ylpyrazole;1-methyl-5-propan-2-ylpyrazole;3-methyl-1-propan-2-ylpyrazole;4-methyl-5-propan-2-yl-1H-pyrazole;1-methyl-2-propan-2-ylpyrrole;1-methyl-3-propan-2-ylpyrrole;2-methyl-5-propan-2-yl-1H-pyrrole;3-methyl-2-propan-2-yl-1H-pyrrole;2-propan-2-yl-1H-imidazole;1,4,5-trimethyl-2-propan-2-ylimidazole;1,3,4-trimethyl-5-propan-2-ylpyrazole;1,2,4-trimethyl-3-propan-2-ylpyrrole;1,3,5-trimethyl-2-propan-2-ylpyrrole
CID 158079348
3-[(tert-butylamino)methyl]cyclohexa-2,4-dien-1-one;5-tert-butyl-1,3-oxazol-2-amine;2-(3,3-dimethylbutyl)-1H-benzimidazole;2-(3,3-dimethylbutyl)-4,5-dihydro-1H-imidazole;5-(3,3-dimethylbutyl)-3,4-dihydro-2H-pyrrole;2-(3,3-dimethylbutyl)-4,5-dimethyl-1H-imidazole;2-(3,3-dimethylbutyl)pyrimidine;3-(2,2-dimethylpropyl)-5-methyl-1,3-oxazol-2-one;3-(2,2-dimethylpropyl)-1,3-oxazolidin-2-one;3-(2,2-dimethylpropyl)-1,3-oxazol-2-one;N-(1H-imidazol-2-ylmethyl)-2-methylpropan-2-amine;2-methyl-N-[(3-methyl-1H-pyrrol-2-yl)methyl]propan-2-amine;2-methyl-N-(3H-pyrazol-5-ylmethyl)propan-2-amine;2-methyl-N-(pyridazin-3-ylmethyl)propan-2-amine;2-methyl-N-(2H-pyrrol-4-ylmethyl)propan-2-amine
CID 158168572
3-[(tert-butylamino)methyl]cyclohexa-2,4-dien-1-one;5-tert-butyl-2-methyl-1,3-oxazole;2-(3,3-dimethylbutyl)-1H-benzimidazole;5-(3,3-dimethylbutyl)-3,4-dihydro-2H-pyrrole;2-(3,3-dimethylbutyl)-4,5-dimethyl-1H-imidazole;2-(3,3-dimethylbutyl)pyrimidine;3-(2,2-dimethylpropyl)-5-methyl-1,3-oxazol-2-one;3-(2,2-dimethylpropyl)-1,3-oxazolidin-2-one;3-(2,2-dimethylpropyl)-1,3-oxazol-2-one;N-(1H-imidazol-2-ylmethyl)-2-methylpropan-2-amine;methane;2-methyl-N-[(3-methyl-1H-pyrrol-2-yl)methyl]propan-2-amine;2-methyl-N-(3H-pyrazol-5-ylmethyl)propan-2-amine;2-methyl-N-(pyridin-2-ylmethyl)propan-2-amine;2-methyl-N-(2H-pyrrol-4-ylmethyl)propan-2-amine
CID 159169193
2,5-di(propan-2-yl)-1H-imidazole;2,5-di(propan-2-yl)-1,3,4-oxadiazole;2,5-di(propan-2-yl)-1,3-oxazole;3,5-di(propan-2-yl)-1H-pyrazole;2,4-di(propan-2-yl)-1H-pyrimidin-6-one;1,4-di(propan-2-yl)triazole;2,4-di(propan-2-yl)triazole;3,5-di(propan-2-yl)-1H-1,2,4-triazole;methane;5-(3-methylbut-1-ynyl)-2-propan-2-yl-1H-imidazole;2-methyl-N-propan-2-ylpropanamide;2-(2-methylpropyl)-5-propan-2-yl-1H-imidazole;2-propan-2-yl-5-(4-propan-2-ylphenyl)-1H-imidazole
CID 159853826
3-[(tert-butylamino)methyl]cyclohexa-2,4-dien-1-one;5-tert-butyl-1,3-oxazol-2-amine;2-(3,3-dimethylbutyl)-1H-benzimidazole;5-(3,3-dimethylbutyl)-3,4-dihydro-2H-pyrrole;2-(3,3-dimethylbutyl)-4,5-dimethyl-1H-imidazole;2-(3,3-dimethylbutyl)pyrimidine;3-(2,2-dimethylpropyl)-5-methyl-1,3-oxazol-2-one;3-(2,2-dimethylpropyl)-1,3-oxazolidin-2-one;3-(2,2-dimethylpropyl)-1,3-oxazol-2-one;N-(1H-imidazol-2-ylmethyl)-2-methylpropan-2-amine;2-methyl-N-[(3-methyl-1H-pyrrol-2-yl)methyl]propan-2-amine;2-methyl-N-(3H-pyrazol-5-ylmethyl)propan-2-amine;2-methyl-N-(pyridazin-3-ylmethyl)propan-2-amine;2-methyl-N-(2H-pyrrol-4-ylmethyl)propan-2-amine
CID 160393382
N,2-dimethylpropanamide;5-methyl-2-(2-methylpropyl)-1H-imidazole;5-(3-methylphenyl)-2-propan-2-yl-1H-imidazole;5-(4-methylphenyl)-2-propan-2-yl-1H-imidazole;4-methyl-2-propan-2-yl-1H-benzimidazole;6-methyl-2-propan-2-yl-1H-benzimidazole;2-methyl-5-propan-2-yl-1H-imidazole;5-methyl-2-propan-2-yl-1H-imidazole;2-methyl-5-propan-2-yl-1,3,4-oxadiazole;5-methyl-2-propan-2-yl-1,3-oxazole;5-methyl-3-propan-2-yl-1H-pyrazole;4-methyl-2-propan-2-yl-1H-pyrimidin-6-one;1-methyl-4-propan-2-yltriazole;4-methyl-2-propan-2-yltriazole;5-methyl-3-propan-2-yl-1H-1,2,4-triazole;2-propan-2-yl-5-prop-1-ynyl-1H-imidazole;5-propan-2-yl-2-prop-1-ynyl-3H-pyrrole;5-propan-2-yl-3-prop-1-ynyl-2H-pyrrole
CID 160758097
2-methylpropane;2-propan-2-yl-4,5-dihydro-1H-imidazole;2-propan-2-yl-4,5-dihydro-1,3-oxazole;1-propan-2-ylimidazole;5-propan-2-yl-1,3-oxazole;1-propan-2-ylpyrazole;4-propan-2-yl-1H-pyrazole;5-propan-2-yl-1H-pyrazole;1-propan-2-ylpyrrole;1-propan-2-yl-4,5,6,7-tetrahydrobenzimidazole;4-propan-2-yl-1,2,4-triazole;4-propan-2-yl-2H-triazole;pyridine
CID 161248234
2,5-di(propan-2-yl)-1H-imidazole;2,5-di(propan-2-yl)-1,3,4-oxadiazole;2,5-di(propan-2-yl)-1,3-oxazole;3,5-di(propan-2-yl)-1H-pyrazole;2,4-di(propan-2-yl)-1H-pyrimidin-6-one;1,4-di(propan-2-yl)triazole;2,4-di(propan-2-yl)triazole;3,5-di(propan-2-yl)-1H-1,2,4-triazole;5-(3-methylbut-1-ynyl)-2-propan-2-yl-1H-imidazole;2-methyl-N-propan-2-ylpropanamide;2-(2-methylpropyl)-5-propan-2-yl-1H-imidazole;2-propan-2-yl-5-(4-propan-2-ylphenyl)-1H-imidazole
CID 161300820
bis(1,4-dimethyl-2-propan-2-ylimidazole);bis(1,5-dimethyl-2-propan-2-ylimidazole);1,3-dimethyl-5-propan-2-ylpyrazole;1,4-dimethyl-3-propan-2-ylpyrazole;1,4-dimethyl-5-propan-2-ylpyrazole;1,5-dimethyl-3-propan-2-ylpyrazole;1,2-dimethyl-5-propan-2-ylpyrrole;bis(1,3-dimethyl-2-propan-2-ylpyrrole);bis(1,3-dimethyl-4-propan-2-ylpyrrole);bis(1-methyl-2-propan-2-ylimidazole);tetrakis(5-methyl-2-propan-2-yl-1H-imidazole);5-methyl-2-propan-2-yl-1,3-oxazole;1-methyl-3-propan-2-ylpyrazole;1-methyl-5-propan-2-ylpyrazole;4-methyl-5-propan-2-yl-1H-pyrazole;1-methyl-2-propan-2-ylpyrrole;1-methyl-3-propan-2-ylpyrrole;2-methyl-5-propan-2-yl-1H-pyrrole;3-methyl-2-propan-2-yl-1H-pyrrole;2-propan-2-yl-1H-imidazole;1,4,5-trimethyl-2-propan-2-ylimidazole;1,3,4-trimethyl-5-propan-2-ylpyrazole;1,3,5-trimethyl-2-propan-2-ylpyrrole
CID 161975576
1-benzyl-2-tert-butylbenzimidazole;2-benzyl-5-tert-butyl-1,3,4-oxadiazole;5-benzyl-2-tert-butyl-1,3-oxazole;5-butyl-2-tert-butyl-1,3,4-oxadiazole;5-butyl-2-tert-butyl-1,3-oxazole;5-butyl-3-tert-butyl-1H-1,2,4-triazole;2-tert-butyl-1-methylbenzimidazole;2-tert-butyl-5-methyl-1,3,4-oxadiazole;2-tert-butyl-5-methyl-1,3-oxazole;2-tert-butyl-5-(2-methylpropyl)-1,3,4-oxadiazole;2-tert-butyl-5-(2-methylpropyl)-1,3-oxazole;3-tert-butyl-5-(2-methylpropyl)-1H-1,2,4-triazole;3-tert-butyl-5-methyl-1H-1,2,4-triazole;2-tert-butyl-1,3,4-oxadiazole;2-tert-butyl-1,3-oxazole;5-tert-butyl-1H-1,2,4-triazole;1,2-ditert-butylbenzimidazole;2,5-ditert-butyl-1,3,4-oxadiazole;2,5-ditert-butyl-1,3-oxazole;3,5-ditert-butyl-1H-1,2,4-triazole
CID 163696622
1-benzyl-2-tert-butylbenzimidazole;2-benzyl-5-tert-butyl-1,3,4-oxadiazole;5-benzyl-2-tert-butyl-1,3-oxazole;1-benzyl-4-tert-butyltriazole;5-butyl-2-tert-butyl-1,3,4-oxadiazole;5-butyl-2-tert-butyl-1,3-oxazole;5-butyl-3-tert-butyl-1H-1,2,4-triazole;2-tert-butyl-1-methylbenzimidazole;2-tert-butyl-5-methyl-1,3,4-oxadiazole;2-tert-butyl-5-methyl-1,3-oxazole;2-tert-butyl-5-(2-methylpropyl)-1,3,4-oxadiazole;2-tert-butyl-5-(2-methylpropyl)-1,3-oxazole;2-tert-butyl-1,3,4-oxadiazole;2-tert-butyl-1,3-oxazole;1,2-ditert-butylbenzimidazole;2,5-ditert-butyl-1,3,4-oxadiazole;2,5-ditert-butyl-1,3-oxazole
CID 163881317
1-benzyl-2-tert-butylbenzimidazole;2-benzyl-5-tert-butyl-1,3,4-oxadiazole;5-benzyl-2-tert-butyl-1,3-oxazole;bis(5-butyl-2-tert-butyl-1,3-oxazole);5-butyl-3-tert-butyl-1H-1,2,4-triazole;2-tert-butyl-1-methylbenzimidazole;2-tert-butyl-5-methyl-1,3,4-oxadiazole;2-tert-butyl-5-methyl-1,3-oxazole;2-tert-butyl-5-(2-methylpropyl)-1,3,4-oxadiazole;2-tert-butyl-5-(2-methylpropyl)-1,3-oxazole;2-tert-butyl-1,3,4-oxadiazole;2-tert-butyl-1,3-oxazole;1,2-ditert-butylbenzimidazole;2,5-ditert-butyl-1,3,4-oxadiazole;2,5-ditert-butyl-1,3-oxazole
CID 164074054

Frequently Asked Questions

What is the IUPAC name of but-2-yne;N,2-dimethylpropanamide;ethane;5-methyl-2-(2-methylpropyl)-1H-imidazole;2-methyl-5-propan-2-yl-1H-imidazole;5-methyl-2-propan-2-yl-1H-imidazole;2-methyl-5-propan-2-yl-1,3,4-oxadiazole;5-methyl-2-propan-2-yl-1,3-oxazole;5-methyl-3-propan-2-yl-1H-pyrazole;4-methyl-2-propan-2-yl-1H-pyrimidin-6-one;1-methyl-4-propan-2-yltriazole;4-methyl-2-propan-2-yltriazole;5-methyl-3-propan-2-yl-1H-1,2,4-triazole;5-phenyl-2-propan-2-yl-1H-imidazole;3-phenyl-5-propan-2-yl-1H-pyrazole;2-phenyl-5-propan-2-yl-3H-pyrrole;tris(2-propan-2-yl-1H-benzimidazole);2-propan-2-yl-5-prop-1-ynyl-1H-imidazole;5-propan-2-yl-3-prop-1-ynyl-2H-pyrrole;toluene?
The IUPAC name of but-2-yne;N,2-dimethylpropanamide;ethane;5-methyl-2-(2-methylpropyl)-1H-imidazole;2-methyl-5-propan-2-yl-1H-imidazole;5-methyl-2-propan-2-yl-1H-imidazole;2-methyl-5-propan-2-yl-1,3,4-oxadiazole;5-methyl-2-propan-2-yl-1,3-oxazole;5-methyl-3-propan-2-yl-1H-pyrazole;4-methyl-2-propan-2-yl-1H-pyrimidin-6-one;1-methyl-4-propan-2-yltriazole;4-methyl-2-propan-2-yltriazole;5-methyl-3-propan-2-yl-1H-1,2,4-triazole;5-phenyl-2-propan-2-yl-1H-imidazole;3-phenyl-5-propan-2-yl-1H-pyrazole;2-phenyl-5-propan-2-yl-3H-pyrrole;tris(2-propan-2-yl-1H-benzimidazole);2-propan-2-yl-5-prop-1-ynyl-1H-imidazole;5-propan-2-yl-3-prop-1-ynyl-2H-pyrrole;toluene (CID 161056910) is but-2-yne;N,2-dimethylpropanamide;ethane;5-methyl-2-(2-methylpropyl)-1H-imidazole;2-methyl-5-propan-2-yl-1H-imidazole;5-methyl-2-propan-2-yl-1H-imidazole;2-methyl-5-propan-2-yl-1,3,4-oxadiazole;5-methyl-2-propan-2-yl-1,3-oxazole;5-methyl-3-propan-2-yl-1H-pyrazole;4-methyl-2-propan-2-yl-1H-pyrimidin-6-one;1-methyl-4-propan-2-yltriazole;4-methyl-2-propan-2-yltriazole;5-methyl-3-propan-2-yl-1H-1,2,4-triazole;5-phenyl-2-propan-2-yl-1H-imidazole;3-phenyl-5-propan-2-yl-1H-pyrazole;2-phenyl-5-propan-2-yl-3H-pyrrole;tris(2-propan-2-yl-1H-benzimidazole);2-propan-2-yl-5-prop-1-ynyl-1H-imidazole;5-propan-2-yl-3-prop-1-ynyl-2H-pyrrole;toluene.
What is the SMILES notation for but-2-yne;N,2-dimethylpropanamide;ethane;5-methyl-2-(2-methylpropyl)-1H-imidazole;2-methyl-5-propan-2-yl-1H-imidazole;5-methyl-2-propan-2-yl-1H-imidazole;2-methyl-5-propan-2-yl-1,3,4-oxadiazole;5-methyl-2-propan-2-yl-1,3-oxazole;5-methyl-3-propan-2-yl-1H-pyrazole;4-methyl-2-propan-2-yl-1H-pyrimidin-6-one;1-methyl-4-propan-2-yltriazole;4-methyl-2-propan-2-yltriazole;5-methyl-3-propan-2-yl-1H-1,2,4-triazole;5-phenyl-2-propan-2-yl-1H-imidazole;3-phenyl-5-propan-2-yl-1H-pyrazole;2-phenyl-5-propan-2-yl-3H-pyrrole;tris(2-propan-2-yl-1H-benzimidazole);2-propan-2-yl-5-prop-1-ynyl-1H-imidazole;5-propan-2-yl-3-prop-1-ynyl-2H-pyrrole;toluene?
The canonical SMILES for but-2-yne;N,2-dimethylpropanamide;ethane;5-methyl-2-(2-methylpropyl)-1H-imidazole;2-methyl-5-propan-2-yl-1H-imidazole;5-methyl-2-propan-2-yl-1H-imidazole;2-methyl-5-propan-2-yl-1,3,4-oxadiazole;5-methyl-2-propan-2-yl-1,3-oxazole;5-methyl-3-propan-2-yl-1H-pyrazole;4-methyl-2-propan-2-yl-1H-pyrimidin-6-one;1-methyl-4-propan-2-yltriazole;4-methyl-2-propan-2-yltriazole;5-methyl-3-propan-2-yl-1H-1,2,4-triazole;5-phenyl-2-propan-2-yl-1H-imidazole;3-phenyl-5-propan-2-yl-1H-pyrazole;2-phenyl-5-propan-2-yl-3H-pyrrole;tris(2-propan-2-yl-1H-benzimidazole);2-propan-2-yl-5-prop-1-ynyl-1H-imidazole;5-propan-2-yl-3-prop-1-ynyl-2H-pyrrole;toluene is CC.CC.CC.CC.CC.CC#CC.CC#CC1=CC(C(C)C)=NC1.CC#Cc1cnc(C(C)C)[nH]1.CC(C)C1=CCC(c2ccccc2)=N1.CC(C)c1cc(-c2ccccc2)n[nH]1.CC(C)c1cn(C)nn1.CC(C)c1nc2ccccc2[nH]1.CC(C)c1nc2ccccc2[nH]1.CC(C)c1nc2ccccc2[nH]1.CC(C)c1ncc(-c2ccccc2)[nH]1.CNC(=O)C(C)C.Cc1cc(=O)[nH]c(C(C)C)n1.Cc1cc(C(C)C)n[nH]1.Cc1ccccc1.Cc1cnc(C(C)C)[nH]1.Cc1cnc(C(C)C)o1.Cc1cnc(CC(C)C)[nH]1.Cc1cnn(C(C)C)n1.Cc1nc(C(C)C)n[nH]1.Cc1ncc(C(C)C)[nH]1.Cc1nnc(C(C)C)o1.
What is the InChIKey of but-2-yne;N,2-dimethylpropanamide;ethane;5-methyl-2-(2-methylpropyl)-1H-imidazole;2-methyl-5-propan-2-yl-1H-imidazole;5-methyl-2-propan-2-yl-1H-imidazole;2-methyl-5-propan-2-yl-1,3,4-oxadiazole;5-methyl-2-propan-2-yl-1,3-oxazole;5-methyl-3-propan-2-yl-1H-pyrazole;4-methyl-2-propan-2-yl-1H-pyrimidin-6-one;1-methyl-4-propan-2-yltriazole;4-methyl-2-propan-2-yltriazole;5-methyl-3-propan-2-yl-1H-1,2,4-triazole;5-phenyl-2-propan-2-yl-1H-imidazole;3-phenyl-5-propan-2-yl-1H-pyrazole;2-phenyl-5-propan-2-yl-3H-pyrrole;tris(2-propan-2-yl-1H-benzimidazole);2-propan-2-yl-5-prop-1-ynyl-1H-imidazole;5-propan-2-yl-3-prop-1-ynyl-2H-pyrrole;toluene?
The InChIKey is UCWKBHUMAYZXCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N.2C12H14N2.3C10H12N2.C10H13N.C9H12N2.C8H12N2O.C8H14N2.3C7H12N2.C7H11NO.C7H8.3C6H11N3.C6H10N2O.C5H11NO.C4H6.5C2H6/c1-10(2)12-8-9-13(14-12)11-6-4-3-5-7-11;1-9(2)12-13-8-11(14-12)10-6-4-3-5-7-10;1-9(2)11-8-12(14-13-11)10-6-4-3-5-7-10;3*1-7(2)10-11-8-5-3-4-6-9(8)12-10;1-4-5-9-6-10(8(2)3)11-7-9;1-4-5-8-6-10-9(11-8)7(2)3;1-5(2)8-9-6(3)4-7(11)10-8;1-6(2)4-8-9-5-7(3)10-8;1-5(2)7-4-8-6(3)9-7;1-5(2)7-8-4-6(3)9-7;1-5(2)7-4-6(3)8-9-7;1-5(2)7-8-4-6(3)9-7;1-7-5-3-2-4-6-7;1-5(2)6-4-9(3)8-7-6;1-5(2)9-7-4-6(3)8-9;1-4(2)6-7-5(3)8-9-6;1-4(2)6-8-7-5(3)9-6;1-4(2)5(7)6-3;1-3-4-2;5*1-2/h3-8,10H,9H2,1-2H3;2*3-9H,1-2H3,(H,13,14);3*3-7H,1-2H3,(H,11,12);6,8H,7H2,1-3H3;6-7H,1-3H3,(H,10,11);4-5H,1-3H3,(H,9,10,11);5-6H,4H2,1-3H3,(H,9,10);3*4-5H,1-3H3,(H,8,9);4-5H,1-3H3;2-6H,1H3;2*4-5H,1-3H3;4H,1-3H3,(H,7,8,9);4H,1-3H3;4H,1-3H3,(H,6,7);1-2H3;5*1-2H3.
What are the key properties of but-2-yne;N,2-dimethylpropanamide;ethane;5-methyl-2-(2-methylpropyl)-1H-imidazole;2-methyl-5-propan-2-yl-1H-imidazole;5-methyl-2-propan-2-yl-1H-imidazole;2-methyl-5-propan-2-yl-1,3,4-oxadiazole;5-methyl-2-propan-2-yl-1,3-oxazole;5-methyl-3-propan-2-yl-1H-pyrazole;4-methyl-2-propan-2-yl-1H-pyrimidin-6-one;1-methyl-4-propan-2-yltriazole;4-methyl-2-propan-2-yltriazole;5-methyl-3-propan-2-yl-1H-1,2,4-triazole;5-phenyl-2-propan-2-yl-1H-imidazole;3-phenyl-5-propan-2-yl-1H-pyrazole;2-phenyl-5-propan-2-yl-3H-pyrrole;tris(2-propan-2-yl-1H-benzimidazole);2-propan-2-yl-5-prop-1-ynyl-1H-imidazole;5-propan-2-yl-3-prop-1-ynyl-2H-pyrrole;toluene?
but-2-yne;N,2-dimethylpropanamide;ethane;5-methyl-2-(2-methylpropyl)-1H-imidazole;2-methyl-5-propan-2-yl-1H-imidazole;5-methyl-2-propan-2-yl-1H-imidazole;2-methyl-5-propan-2-yl-1,3,4-oxadiazole;5-methyl-2-propan-2-yl-1,3-oxazole;5-methyl-3-propan-2-yl-1H-pyrazole;4-methyl-2-propan-2-yl-1H-pyrimidin-6-one;1-methyl-4-propan-2-yltriazole;4-methyl-2-propan-2-yltriazole;5-methyl-3-propan-2-yl-1H-1,2,4-triazole;5-phenyl-2-propan-2-yl-1H-imidazole;3-phenyl-5-propan-2-yl-1H-pyrazole;2-phenyl-5-propan-2-yl-3H-pyrrole;tris(2-propan-2-yl-1H-benzimidazole);2-propan-2-yl-5-prop-1-ynyl-1H-imidazole;5-propan-2-yl-3-prop-1-ynyl-2H-pyrrole;toluene has a molecular weight of 3021.43 g/mol, XLogP of 45.97, 23 rotatable bonds, 13 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for but-2-yne;N,2-dimethylpropanamide;ethane;5-methyl-2-(2-methylpropyl)-1H-imidazole;2-methyl-5-propan-2-yl-1H-imidazole;5-methyl-2-propan-2-yl-1H-imidazole;2-methyl-5-propan-2-yl-1,3,4-oxadiazole;5-methyl-2-propan-2-yl-1,3-oxazole;5-methyl-3-propan-2-yl-1H-pyrazole;4-methyl-2-propan-2-yl-1H-pyrimidin-6-one;1-methyl-4-propan-2-yltriazole;4-methyl-2-propan-2-yltriazole;5-methyl-3-propan-2-yl-1H-1,2,4-triazole;5-phenyl-2-propan-2-yl-1H-imidazole;3-phenyl-5-propan-2-yl-1H-pyrazole;2-phenyl-5-propan-2-yl-3H-pyrrole;tris(2-propan-2-yl-1H-benzimidazole);2-propan-2-yl-5-prop-1-ynyl-1H-imidazole;5-propan-2-yl-3-prop-1-ynyl-2H-pyrrole;toluene is sourced from PubChem (CID 161056910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).