2-(4-acetyl-5-methyltriazol-1-yl)benzonitrile

C12H10N4O — CID 2804211

IUPAC2-(4-acetyl-5-methyltriazol-1-yl)benzonitrile
SMILESCC(=O)c1nnn(-c2ccccc2C#N)c1C
InChIInChI=1S/C12H10N4O/c1-8-12(9(2)17)14-15-16(8)11-6-4-3-5-10(11)7-13/h3-6H,1-2H3
InChIKeyCJPPYBZPCVOUQA-UHFFFAOYSA-N
MW226.24 g/mol
LogP1.65
Rot. Bonds2

About 2-(4-acetyl-5-methyltriazol-1-yl)benzonitrile

2-(4-acetyl-5-methyltriazol-1-yl)benzonitrile (PubChem CID 2804211) has the molecular formula C12H10N4O and a molecular weight of 226.24 g/mol. Its IUPAC name is 2-(4-acetyl-5-methyltriazol-1-yl)benzonitrile.

Molecular Properties

Compound Name2-(4-acetyl-5-methyltriazol-1-yl)benzonitrile
PubChem CID2804211
Molecular FormulaC12H10N4O
Molecular Weight226.24 g/mol
Exact Mass226.09
IUPAC Name2-(4-acetyl-5-methyltriazol-1-yl)benzonitrile
SMILESCC(=O)c1nnn(-c2ccccc2C#N)c1C
InChIInChI=1S/C12H10N4O/c1-8-12(9(2)17)14-15-16(8)11-6-4-3-5-10(11)7-13/h3-6H,1-2H3
InChIKeyCJPPYBZPCVOUQA-UHFFFAOYSA-N
XLogP1.65
TPSA71.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.24
LogP ≤ 51.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[5-Methyl-1-(2-methyl-4-nitrophenyl)-1H-1,2,3-triazol-4-yl]ethanone
CID 539714
1-[1-(4-fluorophenyl)-5-methyl-1H-1,2,3-triazol-4-yl]ethan-1-one
CID 24274791
2-(4-Acetyl-5-methyltriazol-1-yl)-5-chlorobenzonitrile
CID 2805738
1-[1-(3-ethynylphenyl)-5-methyl-1H-1,2,3-triazol-4-yl]ethan-1-one
CID 2805010
1-[1-(2,4-difluorophenyl)-5-methyl-1H-1,2,3-triazol-4-yl]ethan-1-one
CID 2805499
1-(5-methyl-1-phenyl-1H-1,2,3-triazol-4-yl)ethan-1-one
CID 15321452
Ethyl 1-(2-cyanophenyl)-5-methyl-1,2,3-triazole-4-carboxylate
CID 718139
3-(4-acetyl-5-methyl-1H-1,2,3-triazol-1-yl)benzonitrile
CID 2804225
1-[5-methyl-1-(4-methylphenyl)-1H-1,2,3-triazol-4-yl]ethan-1-one
CID 11790593
1-(4-Fluoro-2-methylphenyl)-5-methyltriazole-4-carboxamide
CID 15988407
5-chloro-2-{4-[3-(dimethylamino)acryloyl]-5-methyl-1H-1,2,3-triazol-1-yl}benzonitrile
CID 5714003
1-(2-fluorophenyl)-5-methyl-N-(2-methylphenyl)-1H-1,2,3-triazole-4-carboxamide
CID 6461978

Frequently Asked Questions

What is the IUPAC name of 2-(4-acetyl-5-methyltriazol-1-yl)benzonitrile?
The IUPAC name of 2-(4-acetyl-5-methyltriazol-1-yl)benzonitrile (CID 2804211) is 2-(4-acetyl-5-methyltriazol-1-yl)benzonitrile.
What is the SMILES notation for 2-(4-acetyl-5-methyltriazol-1-yl)benzonitrile?
The canonical SMILES for 2-(4-acetyl-5-methyltriazol-1-yl)benzonitrile is CC(=O)c1nnn(-c2ccccc2C#N)c1C.
What is the InChIKey of 2-(4-acetyl-5-methyltriazol-1-yl)benzonitrile?
The InChIKey is CJPPYBZPCVOUQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N4O/c1-8-12(9(2)17)14-15-16(8)11-6-4-3-5-10(11)7-13/h3-6H,1-2H3.
What are the key properties of 2-(4-acetyl-5-methyltriazol-1-yl)benzonitrile?
2-(4-acetyl-5-methyltriazol-1-yl)benzonitrile has a molecular weight of 226.24 g/mol, XLogP of 1.65, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-acetyl-5-methyltriazol-1-yl)benzonitrile is sourced from PubChem (CID 2804211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).