3-(4-acetyl-5-methyltriazol-1-yl)benzonitrile

C12H10N4O — CID 2804225

IUPAC3-(4-acetyl-5-methyltriazol-1-yl)benzonitrile
SMILESCC(=O)c1nnn(-c2cccc(C#N)c2)c1C
InChIInChI=1S/C12H10N4O/c1-8-12(9(2)17)14-15-16(8)11-5-3-4-10(6-11)7-13/h3-6H,1-2H3
InChIKeyZQGUGCTVYBRUBV-UHFFFAOYSA-N
MW226.24 g/mol
LogP1.65
Rot. Bonds2

About 3-(4-acetyl-5-methyltriazol-1-yl)benzonitrile

3-(4-acetyl-5-methyltriazol-1-yl)benzonitrile (PubChem CID 2804225) has the molecular formula C12H10N4O and a molecular weight of 226.24 g/mol. Its IUPAC name is 3-(4-acetyl-5-methyltriazol-1-yl)benzonitrile.

Molecular Properties

Compound Name3-(4-acetyl-5-methyltriazol-1-yl)benzonitrile
PubChem CID2804225
Molecular FormulaC12H10N4O
Molecular Weight226.24 g/mol
Exact Mass226.09
IUPAC Name3-(4-acetyl-5-methyltriazol-1-yl)benzonitrile
SMILESCC(=O)c1nnn(-c2cccc(C#N)c2)c1C
InChIInChI=1S/C12H10N4O/c1-8-12(9(2)17)14-15-16(8)11-5-3-4-10(6-11)7-13/h3-6H,1-2H3
InChIKeyZQGUGCTVYBRUBV-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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Frequently Asked Questions

What is the IUPAC name of 3-(4-acetyl-5-methyltriazol-1-yl)benzonitrile?
The IUPAC name of 3-(4-acetyl-5-methyltriazol-1-yl)benzonitrile (CID 2804225) is 3-(4-acetyl-5-methyltriazol-1-yl)benzonitrile.
What is the SMILES notation for 3-(4-acetyl-5-methyltriazol-1-yl)benzonitrile?
The canonical SMILES for 3-(4-acetyl-5-methyltriazol-1-yl)benzonitrile is CC(=O)c1nnn(-c2cccc(C#N)c2)c1C.
What is the InChIKey of 3-(4-acetyl-5-methyltriazol-1-yl)benzonitrile?
The InChIKey is ZQGUGCTVYBRUBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N4O/c1-8-12(9(2)17)14-15-16(8)11-5-3-4-10(6-11)7-13/h3-6H,1-2H3.
What are the key properties of 3-(4-acetyl-5-methyltriazol-1-yl)benzonitrile?
3-(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 3-(4-acetyl-5-methyltriazol-1-yl)benzonitrile is sourced from PubChem (CID 2804225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).