tert-butylbenzene;5-tert-butyl-1H-imidazole;3-tert-butyl-1,2-oxazole;2-tert-butylpyrazine;3-tert-butyl-4H-pyrazole;5-tert-butyl-1H-pyrazole;bis(2-tert-butylpyridine);4-tert-butylpyridine;4-tert-butylpyrimidine;tris(2-tert-butyl-3H-pyrrole);4-tert-butyl-3H-pyrrole;4-tert-butyl-1,3-thiazole;4-tert-butyl-2H-triazole

C126H198N22OS — CID 159809953

IUPACtert-butylbenzene;5-tert-butyl-1H-imidazole;3-tert-butyl-1,2-oxazole;2-tert-butylpyrazine;3-tert-butyl-4H-pyrazole;5-tert-butyl-1H-pyrazole;bis(2-tert-butylpyridine);4-tert-butylpyridine;4-tert-butylpyrimidine;tris(2-tert-butyl-3H-pyrrole);4-tert-butyl-3H-pyrrole;4-tert-butyl-1,3-thiazole;4-tert-butyl-2H-triazole
SMILESCC(C)(C)C1=CN=CC1.CC(C)(C)C1=NC=CC1.CC(C)(C)C1=NC=CC1.CC(C)(C)C1=NC=CC1.CC(C)(C)C1=NN=CC1.CC(C)(C)c1ccccc1.CC(C)(C)c1ccccn1.CC(C)(C)c1ccccn1.CC(C)(C)c1ccn[nH]1.CC(C)(C)c1ccncc1.CC(C)(C)c1ccncn1.CC(C)(C)c1ccon1.CC(C)(C)c1cn[nH]n1.CC(C)(C)c1cnc[nH]1.CC(C)(C)c1cnccn1.CC(C)(C)c1cscn1
InChIInChI=1S/C10H14.3C9H13N.2C8H12N2.4C8H13N.3C7H12N2.C7H11NO.C7H11NS.C6H11N3/c1-10(2,3)9-7-5-4-6-8-9;1-9(2,3)8-4-6-10-7-5-8;2*1-9(2,3)8-6-4-5-7-10-8;1-8(2,3)7-6-9-4-5-10-7;1-8(2,3)7-4-5-9-6-10-7;1-8(2,3)7-4-5-9-6-7;3*1-8(2,3)7-5-4-6-9-7;1-7(2,3)6-4-8-5-9-6;2*1-7(2,3)6-4-5-8-9-6;1-7(2,3)6-4-5-9-8-6;1-7(2,3)6-4-9-5-8-6;1-6(2,3)5-4-7-9-8-5/h4-8H,1-3H3;3*4-7H,1-3H3;2*4-6H,1-3H3;5-6H,4H2,1-3H3;3*4,6H,5H2,1-3H3;4-5H,1-3H3,(H,8,9);5H,4H2,1-3H3;4-5H,1-3H3,(H,8,9);2*4-5H,1-3H3;4H,1-3H3,(H,7,8,9)
InChIKeyNKWWKJFOBZUVKZ-UHFFFAOYSA-N
MW2069.19 g/mol
LogP34.03
Rot. Bonds

About tert-butylbenzene;5-tert-butyl-1H-imidazole;3-tert-butyl-1,2-oxazole;2-tert-butylpyrazine;3-tert-butyl-4H-pyrazole;5-tert-butyl-1H-pyrazole;bis(2-tert-butylpyridine);4-tert-butylpyridine;4-tert-butylpyrimidine;tris(2-tert-butyl-3H-pyrrole);4-tert-butyl-3H-pyrrole;4-tert-butyl-1,3-thiazole;4-tert-butyl-2H-triazole

tert-butylbenzene;5-tert-butyl-1H-imidazole;3-tert-butyl-1,2-oxazole;2-tert-butylpyrazine;3-tert-butyl-4H-pyrazole;5-tert-butyl-1H-pyrazole;bis(2-tert-butylpyridine);4-tert-butylpyridine;4-tert-butylpyrimidine;tris(2-tert-butyl-3H-pyrrole);4-tert-butyl-3H-pyrrole;4-tert-butyl-1,3-thiazole;4-tert-butyl-2H-triazole (PubChem CID 159809953) has the molecular formula C126H198N22OS and a molecular weight of 2069.19 g/mol. Its IUPAC name is tert-butylbenzene;5-tert-butyl-1H-imidazole;3-tert-butyl-1,2-oxazole;2-tert-butylpyrazine;3-tert-butyl-4H-pyrazole;5-tert-butyl-1H-pyrazole;bis(2-tert-butylpyridine);4-tert-butylpyridine;4-tert-butylpyrimidine;tris(2-tert-butyl-3H-pyrrole);4-tert-butyl-3H-pyrrole;4-tert-butyl-1,3-thiazole;4-tert-butyl-2H-triazole.

Molecular Properties

Compound Nametert-butylbenzene;5-tert-butyl-1H-imidazole;3-tert-butyl-1,2-oxazole;2-tert-butylpyrazine;3-tert-butyl-4H-pyrazole;5-tert-butyl-1H-pyrazole;bis(2-tert-butylpyridine);4-tert-butylpyridine;4-tert-butylpyrimidine;tris(2-tert-butyl-3H-pyrrole);4-tert-butyl-3H-pyrrole;4-tert-butyl-1,3-thiazole;4-tert-butyl-2H-triazole
PubChem CID159809953
Molecular FormulaC126H198N22OS
Molecular Weight2069.19 g/mol
Exact Mass2067.58
IUPAC Nametert-butylbenzene;5-tert-butyl-1H-imidazole;3-tert-butyl-1,2-oxazole;2-tert-butylpyrazine;3-tert-butyl-4H-pyrazole;5-tert-butyl-1H-pyrazole;bis(2-tert-butylpyridine);4-tert-butylpyridine;4-tert-butylpyrimidine;tris(2-tert-butyl-3H-pyrrole);4-tert-butyl-3H-pyrrole;4-tert-butyl-1,3-thiazole;4-tert-butyl-2H-triazole
SMILESCC(C)(C)C1=CN=CC1.CC(C)(C)C1=NC=CC1.CC(C)(C)C1=NC=CC1.CC(C)(C)C1=NC=CC1.CC(C)(C)C1=NN=CC1.CC(C)(C)c1ccccc1.CC(C)(C)c1ccccn1.CC(C)(C)c1ccccn1.CC(C)(C)c1ccn[nH]1.CC(C)(C)c1ccncc1.CC(C)(C)c1ccncn1.CC(C)(C)c1ccon1.CC(C)(C)c1cn[nH]n1.CC(C)(C)c1cnc[nH]1.CC(C)(C)c1cnccn1.CC(C)(C)c1cscn1
InChIInChI=1S/C10H14.3C9H13N.2C8H12N2.4C8H13N.3C7H12N2.C7H11NO.C7H11NS.C6H11N3/c1-10(2,3)9-7-5-4-6-8-9;1-9(2,3)8-4-6-10-7-5-8;2*1-9(2,3)8-6-4-5-7-10-8;1-8(2,3)7-6-9-4-5-10-7;1-8(2,3)7-4-5-9-6-10-7;1-8(2,3)7-4-5-9-6-7;3*1-8(2,3)7-5-4-6-9-7;1-7(2,3)6-4-8-5-9-6;2*1-7(2,3)6-4-5-8-9-6;1-7(2,3)6-4-5-9-8-6;1-7(2,3)6-4-9-5-8-6;1-6(2,3)5-4-7-9-8-5/h4-8H,1-3H3;3*4-7H,1-3H3;2*4-6H,1-3H3;5-6H,4H2,1-3H3;3*4,6H,5H2,1-3H3;4-5H,1-3H3,(H,8,9);5H,4H2,1-3H3;4-5H,1-3H3,(H,8,9);2*4-5H,1-3H3;4H,1-3H3,(H,7,8,9)
InChIKeyNKWWKJFOBZUVKZ-UHFFFAOYSA-N
XLogP34.03
TPSA302.24 Ų
H-Bond Donors3
H-Bond Acceptors21
Rotatable Bonds
Heavy Atoms150
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002069.19
LogP ≤ 534.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1021

Analyze tert-butylbenzene;5-tert-butyl-1H-imidazole;3-tert-butyl-1,2-oxazole;2-tert-butylpyrazine;3-tert-butyl-4H-pyrazole;5-tert-butyl-1H-pyrazole;bis(2-tert-butylpyridine);4-tert-butylpyridine;4-tert-butylpyrimidine;tris(2-tert-butyl-3H-pyrrole);4-tert-butyl-3H-pyrrole;4-tert-butyl-1,3-thiazole;4-tert-butyl-2H-triazole with MolForge

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Related Compounds

3,5-diethyl-4-propan-2-yl-1H-pyrazole;2-(3,3-difluoropyrrolidin-1-yl)-3-propan-2-ylpyridine;3,5-dimethyl-4-propan-2-ylpyridine;4,6-dimethyl-5-propan-2-ylpyrimidine;1,4-di(propan-2-yl)imidazole;1,5-di(propan-2-yl)imidazole;4,5-di(propan-2-yl)-1H-imidazole;1,4-di(propan-2-yl)pyrazole;4,5-di(propan-2-yl)-1H-pyrazole;2,3-di(propan-2-yl)pyridine;3,4-di(propan-2-yl)pyridine;3-methylbutan-2-ylbenzene;2-methyl-3-propan-2-ylpyrazine;2-methylpropylbenzene;4-(2-methylpropyl)-1,2-oxazole;3-propan-2-yl-2-pyrrolidin-1-ylpyridine
CID 167636690
4-[4-(1H-imidazol-2-yl)-1,3-thiazol-2-yl]-3-[3-[6-pyridazin-3-yl-5-(1,2-thiazol-3-yl)pyrimidin-4-yl]-1H-pyrazol-4-yl]-1,2-oxazole
CID 136650165
3-[6-(1H-imidazol-2-yl)-5-(1H-pyrazol-3-yl)-1-quinolin-2-yl-3-(1,2-thiazol-3-yl)-4-(1,3-thiazol-2-yl)isoquinolin-7-yl]-1,2-oxazole
CID 141008274
3-[6-(1H-imidazol-2-yl)-2-(1H-pyrazol-5-yl)-3-pyridin-2-yl-4-quinolin-2-yl-4-thiophen-2-yl-5-(2H-triazol-4-yl)cyclohexa-1,5-dien-1-yl]-1,2-oxazole
CID 141028379
3-[6-(1H-imidazol-2-yl)-3-(1H-pyrazol-5-yl)-4-pyrimidin-2-yl-2-(1H-pyrrol-2-yl)-4-(1,2-thiazol-3-yl)-5-(2H-triazol-4-yl)cyclohexa-1,5-dien-1-yl]-1,2-oxazole
CID 141064478
3,5-dimethyl-4-(2-methylpropyl)-1,2-oxazole;1-(3-methylbutyl)pyrrole;1-methyl-4-(2-methylpropyl)imidazole;2-methyl-4-(2-methylpropyl)thiadiazol-2-ium;5-(2-methylpropyl)-1H-imidazole;2-(2-methylpropyl)pyridine;3-(2-methylpropyl)pyridine;4-(2-methylpropyl)pyridine
CID 157090308
tert-butylbenzene;5-tert-butyl-1H-imidazole;2-tert-butyl-1,3-oxazole;3-tert-butyl-1,2-oxazole;2-tert-butylpyrazine;3-tert-butyl-4H-pyrazole;5-tert-butyl-1H-pyrazole;2-tert-butylpyridine;4-tert-butylpyridine;2-tert-butylpyrimidine;4-tert-butylpyrimidine;2-tert-butyl-3H-pyrrole;5-tert-butyl-2H-tetrazole;2-tert-butyl-1,3-thiazole;4-tert-butyl-1,3-thiazole;5-tert-butyl-1,3-thiazole
CID 157121562
2-Tert-butyl-5-isocyanopyridine;5-(3,3-dimethylbutyl)-4-methyl-1,3-thiazole;2-(3,3-dimethylbutyl)thiophene;1-(2,2-dimethylpropyl)-3,5-dimethylpyrazole;4-(2,2-dimethylpropyl)-2-methyl-1,3-thiazole;3-(2,2-dimethylpropyl)-1,2-oxazole;3-(2,2-dimethylpropyl)-5-phenyl-1,2,4-oxadiazole;1-(2,2-dimethylpropyl)pyrazole;2-(2,2-dimethylpropyl)pyridine;3-(2,2-dimethylpropyl)pyridine;4-(2,2-dimethylpropyl)pyridine
CID 157258049
ethane;furan;1H-imidazole;1H-indole;methane;1,2-oxazole;pyrazine;1H-pyrazole;pyridazine;pyridine;pyrimidine;1H-pyrrole;5H-tetrazole;1,2-thiazole;1,3-thiazole;thiophene;1H-1,2,4-triazole
CID 157263132
2-propan-2-ylfuran;3-propan-2-ylfuran;1-propan-2-ylimidazole;3-propan-2-yl-1,2-oxazole;4-propan-2-yl-1,2-oxazole;5-propan-2-yl-1,2-oxazole;bis(2-propan-2-ylpyrazine);1-propan-2-ylpyrazole;4-propan-2-yl-1H-pyrazole;5-propan-2-yl-1H-pyrazole;3-propan-2-ylpyridazine;4-propan-2-ylpyridazine;2-propan-2-ylpyridine;3-propan-2-ylpyridine;4-propan-2-ylpyridine;2-propan-2-ylpyrimidine;4-propan-2-ylpyrimidine;5-propan-2-ylpyrimidine;2-propan-2-yl-3H-pyrrole;4-propan-2-yl-3H-pyrrole;2-propan-2-yltetrazole;5-propan-2-yl-2H-tetrazole;2-propan-2-yl-1,3-thiazole;4-propan-2-yl-1,3-thiazole;5-propan-2-yl-1,3-thiazole;1-propan-2-yl-1,2,4-triazole;4-propan-2-yl-1,2,4-triazole;4-propan-2-yl-2H-triazole;5-propan-2-yl-1H-1,2,4-triazole
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1-Tert-butyl-2-propan-2-ylbenzene;2-tert-butyl-3-propan-2-ylpyrazine;3-tert-butyl-4-propan-2-ylpyridine;4-tert-butyl-3-propan-2-ylpyridine;3,4-ditert-butyl-1,2-oxazole;3,4-ditert-butylpyridazine;4,5-ditert-butylpyridazine;bis(2,3-ditert-butylpyridine);4,5-ditert-butylpyrimidine;3,4-ditert-butyl-1,2-thiazole;4,5-ditert-butyl-1,2-thiazole;2,3-ditert-butylthiophene;3,4-ditert-butylthiophene
CID 157426196

Frequently Asked Questions

What is the IUPAC name of tert-butylbenzene;5-tert-butyl-1H-imidazole;3-tert-butyl-1,2-oxazole;2-tert-butylpyrazine;3-tert-butyl-4H-pyrazole;5-tert-butyl-1H-pyrazole;bis(2-tert-butylpyridine);4-tert-butylpyridine;4-tert-butylpyrimidine;tris(2-tert-butyl-3H-pyrrole);4-tert-butyl-3H-pyrrole;4-tert-butyl-1,3-thiazole;4-tert-butyl-2H-triazole?
The IUPAC name of tert-butylbenzene;5-tert-butyl-1H-imidazole;3-tert-butyl-1,2-oxazole;2-tert-butylpyrazine;3-tert-butyl-4H-pyrazole;5-tert-butyl-1H-pyrazole;bis(2-tert-butylpyridine);4-tert-butylpyridine;4-tert-butylpyrimidine;tris(2-tert-butyl-3H-pyrrole);4-tert-butyl-3H-pyrrole;4-tert-butyl-1,3-thiazole;4-tert-butyl-2H-triazole (CID 159809953) is tert-butylbenzene;5-tert-butyl-1H-imidazole;3-tert-butyl-1,2-oxazole;2-tert-butylpyrazine;3-tert-butyl-4H-pyrazole;5-tert-butyl-1H-pyrazole;bis(2-tert-butylpyridine);4-tert-butylpyridine;4-tert-butylpyrimidine;tris(2-tert-butyl-3H-pyrrole);4-tert-butyl-3H-pyrrole;4-tert-butyl-1,3-thiazole;4-tert-butyl-2H-triazole.
What is the SMILES notation for tert-butylbenzene;5-tert-butyl-1H-imidazole;3-tert-butyl-1,2-oxazole;2-tert-butylpyrazine;3-tert-butyl-4H-pyrazole;5-tert-butyl-1H-pyrazole;bis(2-tert-butylpyridine);4-tert-butylpyridine;4-tert-butylpyrimidine;tris(2-tert-butyl-3H-pyrrole);4-tert-butyl-3H-pyrrole;4-tert-butyl-1,3-thiazole;4-tert-butyl-2H-triazole?
The canonical SMILES for tert-butylbenzene;5-tert-butyl-1H-imidazole;3-tert-butyl-1,2-oxazole;2-tert-butylpyrazine;3-tert-butyl-4H-pyrazole;5-tert-butyl-1H-pyrazole;bis(2-tert-butylpyridine);4-tert-butylpyridine;4-tert-butylpyrimidine;tris(2-tert-butyl-3H-pyrrole);4-tert-butyl-3H-pyrrole;4-tert-butyl-1,3-thiazole;4-tert-butyl-2H-triazole is CC(C)(C)C1=CN=CC1.CC(C)(C)C1=NC=CC1.CC(C)(C)C1=NC=CC1.CC(C)(C)C1=NC=CC1.CC(C)(C)C1=NN=CC1.CC(C)(C)c1ccccc1.CC(C)(C)c1ccccn1.CC(C)(C)c1ccccn1.CC(C)(C)c1ccn[nH]1.CC(C)(C)c1ccncc1.CC(C)(C)c1ccncn1.CC(C)(C)c1ccon1.CC(C)(C)c1cn[nH]n1.CC(C)(C)c1cnc[nH]1.CC(C)(C)c1cnccn1.CC(C)(C)c1cscn1.
What is the InChIKey of tert-butylbenzene;5-tert-butyl-1H-imidazole;3-tert-butyl-1,2-oxazole;2-tert-butylpyrazine;3-tert-butyl-4H-pyrazole;5-tert-butyl-1H-pyrazole;bis(2-tert-butylpyridine);4-tert-butylpyridine;4-tert-butylpyrimidine;tris(2-tert-butyl-3H-pyrrole);4-tert-butyl-3H-pyrrole;4-tert-butyl-1,3-thiazole;4-tert-butyl-2H-triazole?
The InChIKey is NKWWKJFOBZUVKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14.3C9H13N.2C8H12N2.4C8H13N.3C7H12N2.C7H11NO.C7H11NS.C6H11N3/c1-10(2,3)9-7-5-4-6-8-9;1-9(2,3)8-4-6-10-7-5-8;2*1-9(2,3)8-6-4-5-7-10-8;1-8(2,3)7-6-9-4-5-10-7;1-8(2,3)7-4-5-9-6-10-7;1-8(2,3)7-4-5-9-6-7;3*1-8(2,3)7-5-4-6-9-7;1-7(2,3)6-4-8-5-9-6;2*1-7(2,3)6-4-5-8-9-6;1-7(2,3)6-4-5-9-8-6;1-7(2,3)6-4-9-5-8-6;1-6(2,3)5-4-7-9-8-5/h4-8H,1-3H3;3*4-7H,1-3H3;2*4-6H,1-3H3;5-6H,4H2,1-3H3;3*4,6H,5H2,1-3H3;4-5H,1-3H3,(H,8,9);5H,4H2,1-3H3;4-5H,1-3H3,(H,8,9);2*4-5H,1-3H3;4H,1-3H3,(H,7,8,9).
What are the key properties of tert-butylbenzene;5-tert-butyl-1H-imidazole;3-tert-butyl-1,2-oxazole;2-tert-butylpyrazine;3-tert-butyl-4H-pyrazole;5-tert-butyl-1H-pyrazole;bis(2-tert-butylpyridine);4-tert-butylpyridine;4-tert-butylpyrimidine;tris(2-tert-butyl-3H-pyrrole);4-tert-butyl-3H-pyrrole;4-tert-butyl-1,3-thiazole;4-tert-butyl-2H-triazole?
tert-butylbenzene;5-tert-butyl-1H-imidazole;3-tert-butyl-1,2-oxazole;2-tert-butylpyrazine;3-tert-butyl-4H-pyrazole;5-tert-butyl-1H-pyrazole;bis(2-tert-butylpyridine);4-tert-butylpyridine;4-tert-butylpyrimidine;tris(2-tert-butyl-3H-pyrrole);4-tert-butyl-3H-pyrrole;4-tert-butyl-1,3-thiazole;4-tert-butyl-2H-triazole has a molecular weight of 2069.19 g/mol, XLogP of 34.03, 0 rotatable bonds, 3 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butylbenzene;5-tert-butyl-1H-imidazole;3-tert-butyl-1,2-oxazole;2-tert-butylpyrazine;3-tert-butyl-4H-pyrazole;5-tert-butyl-1H-pyrazole;bis(2-tert-butylpyridine);4-tert-butylpyridine;4-tert-butylpyrimidine;tris(2-tert-butyl-3H-pyrrole);4-tert-butyl-3H-pyrrole;4-tert-butyl-1,3-thiazole;4-tert-butyl-2H-triazole is sourced from PubChem (CID 159809953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).