1-tert-butyl-1,2,4-triazole;ethane;1-methylnaphthalene;2-methylnaphthalene;2-methyl-1,6-naphthyridine;4-(4-methylphenyl)-1,2-oxazole;4-(4-methylphenyl)-1H-1,2,4-triazol-5-one;3-methylquinoline;7-methylquinoline;8-methylquinoline;3-methyl-1H-quinolin-2-one;4-methyl-1,3-thiazole;3-methylthiolane

C129H180N14O3S2 — CID 158889841

IUPAC1-tert-butyl-1,2,4-triazole;ethane;1-methylnaphthalene;2-methylnaphthalene;2-methyl-1,6-naphthyridine;4-(4-methylphenyl)-1,2-oxazole;4-(4-methylphenyl)-1H-1,2,4-triazol-5-one;3-methylquinoline;7-methylquinoline;8-methylquinoline;3-methyl-1H-quinolin-2-one;4-methyl-1,3-thiazole;3-methylthiolane
SMILESCC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC(C)(C)n1cncn1.CC1CCSC1.Cc1cc2ccccc2[nH]c1=O.Cc1ccc(-c2cnoc2)cc1.Cc1ccc(-n2cn[nH]c2=O)cc1.Cc1ccc2ccccc2c1.Cc1ccc2cccnc2c1.Cc1ccc2cnccc2n1.Cc1cccc2ccccc12.Cc1cccc2cccnc12.Cc1cnc2ccccc2c1.Cc1cscn1
InChIInChI=1S/2C11H10.2C10H9NO.3C10H9N.C9H9N3O.C9H8N2.C6H11N3.C5H10S.C4H5NS.12C2H6/c1-9-5-4-7-10-6-2-3-8-11(9)10;1-9-6-7-10-4-2-3-5-11(10)8-9;1-8-2-4-9(5-3-8)10-6-11-12-7-10;1-7-6-8-4-2-3-5-9(8)11-10(7)12;1-8-4-2-5-9-6-3-7-11-10(8)9;1-8-4-5-9-3-2-6-11-10(9)7-8;1-8-6-9-4-2-3-5-10(9)11-7-8;1-7-2-4-8(5-3-7)12-6-10-11-9(12)13;1-7-2-3-8-6-10-5-4-9(8)11-7;1-6(2,3)9-5-7-4-8-9;1-5-2-3-6-4-5;1-4-2-6-3-5-4;12*1-2/h2*2-8H,1H3;2-7H,1H3;2-6H,1H3,(H,11,12);3*2-7H,1H3;2-6H,1H3,(H,11,13);2-6H,1H3;4-5H,1-3H3;5H,2-4H2,1H3;2-3H,1H3;12*1-2H3
InChIKeyJEBXYNLWQPXMLY-UHFFFAOYSA-N
MW2039.09 g/mol
LogP37.78
Rot. Bonds2

About 1-tert-butyl-1,2,4-triazole;ethane;1-methylnaphthalene;2-methylnaphthalene;2-methyl-1,6-naphthyridine;4-(4-methylphenyl)-1,2-oxazole;4-(4-methylphenyl)-1H-1,2,4-triazol-5-one;3-methylquinoline;7-methylquinoline;8-methylquinoline;3-methyl-1H-quinolin-2-one;4-methyl-1,3-thiazole;3-methylthiolane

1-tert-butyl-1,2,4-triazole;ethane;1-methylnaphthalene;2-methylnaphthalene;2-methyl-1,6-naphthyridine;4-(4-methylphenyl)-1,2-oxazole;4-(4-methylphenyl)-1H-1,2,4-triazol-5-one;3-methylquinoline;7-methylquinoline;8-methylquinoline;3-methyl-1H-quinolin-2-one;4-methyl-1,3-thiazole;3-methylthiolane (PubChem CID 158889841) has the molecular formula C129H180N14O3S2 and a molecular weight of 2039.09 g/mol. Its IUPAC name is 1-tert-butyl-1,2,4-triazole;ethane;1-methylnaphthalene;2-methylnaphthalene;2-methyl-1,6-naphthyridine;4-(4-methylphenyl)-1,2-oxazole;4-(4-methylphenyl)-1H-1,2,4-triazol-5-one;3-methylquinoline;7-methylquinoline;8-methylquinoline;3-methyl-1H-quinolin-2-one;4-methyl-1,3-thiazole;3-methylthiolane.

Molecular Properties

Compound Name1-tert-butyl-1,2,4-triazole;ethane;1-methylnaphthalene;2-methylnaphthalene;2-methyl-1,6-naphthyridine;4-(4-methylphenyl)-1,2-oxazole;4-(4-methylphenyl)-1H-1,2,4-triazol-5-one;3-methylquinoline;7-methylquinoline;8-methylquinoline;3-methyl-1H-quinolin-2-one;4-methyl-1,3-thiazole;3-methylthiolane
PubChem CID158889841
Molecular FormulaC129H180N14O3S2
Molecular Weight2039.09 g/mol
Exact Mass2037.38
IUPAC Name1-tert-butyl-1,2,4-triazole;ethane;1-methylnaphthalene;2-methylnaphthalene;2-methyl-1,6-naphthyridine;4-(4-methylphenyl)-1,2-oxazole;4-(4-methylphenyl)-1H-1,2,4-triazol-5-one;3-methylquinoline;7-methylquinoline;8-methylquinoline;3-methyl-1H-quinolin-2-one;4-methyl-1,3-thiazole;3-methylthiolane
SMILESCC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC(C)(C)n1cncn1.CC1CCSC1.Cc1cc2ccccc2[nH]c1=O.Cc1ccc(-c2cnoc2)cc1.Cc1ccc(-n2cn[nH]c2=O)cc1.Cc1ccc2ccccc2c1.Cc1ccc2cccnc2c1.Cc1ccc2cnccc2n1.Cc1cccc2ccccc12.Cc1cccc2cccnc12.Cc1cnc2ccccc2c1.Cc1cscn1
InChIInChI=1S/2C11H10.2C10H9NO.3C10H9N.C9H9N3O.C9H8N2.C6H11N3.C5H10S.C4H5NS.12C2H6/c1-9-5-4-7-10-6-2-3-8-11(9)10;1-9-6-7-10-4-2-3-5-11(10)8-9;1-8-2-4-9(5-3-8)10-6-11-12-7-10;1-7-6-8-4-2-3-5-9(8)11-10(7)12;1-8-4-2-5-9-6-3-7-11-10(8)9;1-8-4-5-9-3-2-6-11-10(9)7-8;1-8-6-9-4-2-3-5-10(9)11-7-8;1-7-2-4-8(5-3-7)12-6-10-11-9(12)13;1-7-2-3-8-6-10-5-4-9(8)11-7;1-6(2,3)9-5-7-4-8-9;1-5-2-3-6-4-5;1-4-2-6-3-5-4;12*1-2/h2*2-8H,1H3;2-7H,1H3;2-6H,1H3,(H,11,12);3*2-7H,1H3;2-6H,1H3,(H,11,13);2-6H,1H3;4-5H,1-3H3;5H,2-4H2,1H3;2-3H,1H3;12*1-2H3
InChIKeyJEBXYNLWQPXMLY-UHFFFAOYSA-N
XLogP37.78
TPSA217.62 Ų
H-Bond Donors2
H-Bond Acceptors17
Rotatable Bonds2
Heavy Atoms148
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002039.09
LogP ≤ 537.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1017

Analyze 1-tert-butyl-1,2,4-triazole;ethane;1-methylnaphthalene;2-methylnaphthalene;2-methyl-1,6-naphthyridine;4-(4-methylphenyl)-1,2-oxazole;4-(4-methylphenyl)-1H-1,2,4-triazol-5-one;3-methylquinoline;7-methylquinoline;8-methylquinoline;3-methyl-1H-quinolin-2-one;4-methyl-1,3-thiazole;3-methylthiolane with MolForge

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Related Compounds

ethane;1-methylisoquinoline;3-methylisoquinoline;6-methylisoquinoline;7-methylisoquinoline;2-methyl-1,5-naphthyridine;2-methyl-1,6-naphthyridine;2-methylquinazoline;2-methylquinoline;3-methylquinoline;6-methylquinoline;7-methylquinoline;2-methylquinoxaline
CID 157224388
ethane;4-methyl-1,2-oxazole;5-methyl-1,2-oxazole;5-methyl-3H-pyrrole;3-methylquinoline;7-methylquinoline;8-methylquinoline;2-methylthiophene;3-methylthiophene
CID 158650213
4-methylisoquinoline;5-methylisoquinoline;1-methylnaphthalene;bis(2-methylnaphthalene);bis(4-methylquinoline);5-methylquinoline;bis(6-methylquinoline)
CID 157141713
1-methylisoquinoline;4-methylisoquinoline;5-methylisoquinoline;8-methylisoquinoline;3-methylquinoline;4-methylquinoline;5-methylquinoline;6-methylquinoline;8-methylquinoline
CID 159034817
ethane;1-methylisoquinoline;3-methylisoquinoline;4-methylisoquinoline;6-methylisoquinoline;3-methylquinoline;4-methylquinoline;5-methylquinoline;6-methylquinoline
CID 158322819
1-methylisoquinoline;4-methylisoquinoline;5-methylisoquinoline;bis(6-methylisoquinoline);1-methylnaphthalene;bis(2-methylnaphthalene);12-methylphenanthro[9,10-b]pyridine;2-methyl-4-phenylquinazoline;2-methylquinazoline;4-methylquinazoline;6-methylquinazoline;4-methylquinoline;bis(5-methylquinoline);bis(6-methylquinoline);bis(8-methylquinoline);2-methylquinoxaline;5-methylquinoxaline;1-methyltriphenylene;2-methyltriphenylene
CID 157298611
2,7-dimethylquinoline;3,7-dimethylquinoline;4,7-dimethylquinoline;5,8-dimethylquinoline;6,8-dimethylquinoline;2,6-dimethylquinoxaline;5,8-dimethylquinoxaline;6,7-dimethylquinoxaline
CID 159538435
2,6-diphenylpyridine;ethane;isoquinoline;5-methyl-1,10-phenanthroline;1,10-phenanthroline;quinoline
CID 158618516
2-methylpyridine;3-methylpyridine;4-methylpyridine;2-methylpyrimidine;4-methylpyrimidine;5-methylpyrimidine;5-methylquinoline;bis(6-methylquinoline);bis(7-methylquinoline);8-methylquinoline;2-methyl-1,3,5-triazine;toluene
CID 160949105
methane;2-methyl-4,6-diphenyl-1,3,5-triazine;3-methylisoquinoline;1-methylnaphthalene;2-methylnaphthalene;1-methyl-3-phenylbenzene;1-methyl-4-phenylbenzene;2-methyl-6-phenylpyrazine;2-methyl-6-phenylpyridine;4-methyl-2-phenylpyridine;4-methyl-2-phenylpyrimidine;3-methyl-4-phenylquinoline;2-methylpyridine;tris(3-methylpyridine);bis(4-methylpyridine);2-methylquinoline;3-methylquinoline;toluene
CID 162096265
6-methylisoquinoline;5-methylquinoline
CID 154664232
ethane;7-methylisoquinoline;8-methylisoquinoline;7-methylquinazoline;6-methylquinoxaline
CID 162044218

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-1,2,4-triazole;ethane;1-methylnaphthalene;2-methylnaphthalene;2-methyl-1,6-naphthyridine;4-(4-methylphenyl)-1,2-oxazole;4-(4-methylphenyl)-1H-1,2,4-triazol-5-one;3-methylquinoline;7-methylquinoline;8-methylquinoline;3-methyl-1H-quinolin-2-one;4-methyl-1,3-thiazole;3-methylthiolane?
The IUPAC name of 1-tert-butyl-1,2,4-triazole;ethane;1-methylnaphthalene;2-methylnaphthalene;2-methyl-1,6-naphthyridine;4-(4-methylphenyl)-1,2-oxazole;4-(4-methylphenyl)-1H-1,2,4-triazol-5-one;3-methylquinoline;7-methylquinoline;8-methylquinoline;3-methyl-1H-quinolin-2-one;4-methyl-1,3-thiazole;3-methylthiolane (CID 158889841) is 1-tert-butyl-1,2,4-triazole;ethane;1-methylnaphthalene;2-methylnaphthalene;2-methyl-1,6-naphthyridine;4-(4-methylphenyl)-1,2-oxazole;4-(4-methylphenyl)-1H-1,2,4-triazol-5-one;3-methylquinoline;7-methylquinoline;8-methylquinoline;3-methyl-1H-quinolin-2-one;4-methyl-1,3-thiazole;3-methylthiolane.
What is the SMILES notation for 1-tert-butyl-1,2,4-triazole;ethane;1-methylnaphthalene;2-methylnaphthalene;2-methyl-1,6-naphthyridine;4-(4-methylphenyl)-1,2-oxazole;4-(4-methylphenyl)-1H-1,2,4-triazol-5-one;3-methylquinoline;7-methylquinoline;8-methylquinoline;3-methyl-1H-quinolin-2-one;4-methyl-1,3-thiazole;3-methylthiolane?
The canonical SMILES for 1-tert-butyl-1,2,4-triazole;ethane;1-methylnaphthalene;2-methylnaphthalene;2-methyl-1,6-naphthyridine;4-(4-methylphenyl)-1,2-oxazole;4-(4-methylphenyl)-1H-1,2,4-triazol-5-one;3-methylquinoline;7-methylquinoline;8-methylquinoline;3-methyl-1H-quinolin-2-one;4-methyl-1,3-thiazole;3-methylthiolane is CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC(C)(C)n1cncn1.CC1CCSC1.Cc1cc2ccccc2[nH]c1=O.Cc1ccc(-c2cnoc2)cc1.Cc1ccc(-n2cn[nH]c2=O)cc1.Cc1ccc2ccccc2c1.Cc1ccc2cccnc2c1.Cc1ccc2cnccc2n1.Cc1cccc2ccccc12.Cc1cccc2cccnc12.Cc1cnc2ccccc2c1.Cc1cscn1.
What is the InChIKey of 1-tert-butyl-1,2,4-triazole;ethane;1-methylnaphthalene;2-methylnaphthalene;2-methyl-1,6-naphthyridine;4-(4-methylphenyl)-1,2-oxazole;4-(4-methylphenyl)-1H-1,2,4-triazol-5-one;3-methylquinoline;7-methylquinoline;8-methylquinoline;3-methyl-1H-quinolin-2-one;4-methyl-1,3-thiazole;3-methylthiolane?
The InChIKey is JEBXYNLWQPXMLY-UHFFFAOYSA-N. The full InChI is InChI=1S/2C11H10.2C10H9NO.3C10H9N.C9H9N3O.C9H8N2.C6H11N3.C5H10S.C4H5NS.12C2H6/c1-9-5-4-7-10-6-2-3-8-11(9)10;1-9-6-7-10-4-2-3-5-11(10)8-9;1-8-2-4-9(5-3-8)10-6-11-12-7-10;1-7-6-8-4-2-3-5-9(8)11-10(7)12;1-8-4-2-5-9-6-3-7-11-10(8)9;1-8-4-5-9-3-2-6-11-10(9)7-8;1-8-6-9-4-2-3-5-10(9)11-7-8;1-7-2-4-8(5-3-7)12-6-10-11-9(12)13;1-7-2-3-8-6-10-5-4-9(8)11-7;1-6(2,3)9-5-7-4-8-9;1-5-2-3-6-4-5;1-4-2-6-3-5-4;12*1-2/h2*2-8H,1H3;2-7H,1H3;2-6H,1H3,(H,11,12);3*2-7H,1H3;2-6H,1H3,(H,11,13);2-6H,1H3;4-5H,1-3H3;5H,2-4H2,1H3;2-3H,1H3;12*1-2H3.
What are the key properties of 1-tert-butyl-1,2,4-triazole;ethane;1-methylnaphthalene;2-methylnaphthalene;2-methyl-1,6-naphthyridine;4-(4-methylphenyl)-1,2-oxazole;4-(4-methylphenyl)-1H-1,2,4-triazol-5-one;3-methylquinoline;7-methylquinoline;8-methylquinoline;3-methyl-1H-quinolin-2-one;4-methyl-1,3-thiazole;3-methylthiolane?
1-tert-butyl-1,2,4-triazole;ethane;1-methylnaphthalene;2-methylnaphthalene;2-methyl-1,6-naphthyridine;4-(4-methylphenyl)-1,2-oxazole;4-(4-methylphenyl)-1H-1,2,4-triazol-5-one;3-methylquinoline;7-methylquinoline;8-methylquinoline;3-methyl-1H-quinolin-2-one;4-methyl-1,3-thiazole;3-methylthiolane has a molecular weight of 2039.09 g/mol, XLogP of 37.78, 2 rotatable bonds, 2 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-1,2,4-triazole;ethane;1-methylnaphthalene;2-methylnaphthalene;2-methyl-1,6-naphthyridine;4-(4-methylphenyl)-1,2-oxazole;4-(4-methylphenyl)-1H-1,2,4-triazol-5-one;3-methylquinoline;7-methylquinoline;8-methylquinoline;3-methyl-1H-quinolin-2-one;4-methyl-1,3-thiazole;3-methylthiolane is sourced from PubChem (CID 158889841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).