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

C12H9ClN4O — CID 2805738

IUPAC2-(4-acetyl-5-methyltriazol-1-yl)-5-chlorobenzonitrile
SMILESCC(=O)c1nnn(-c2ccc(Cl)cc2C#N)c1C
InChIInChI=1S/C12H9ClN4O/c1-7-12(8(2)18)15-16-17(7)11-4-3-10(13)5-9(11)6-14/h3-5H,1-2H3
InChIKeyMCZGDIWLIFBTFQ-UHFFFAOYSA-N
MW260.68 g/mol
LogP2.30
Rot. Bonds2

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

2-(4-acetyl-5-methyltriazol-1-yl)-5-chlorobenzonitrile (PubChem CID 2805738) has the molecular formula C12H9ClN4O and a molecular weight of 260.68 g/mol. Its IUPAC name is 2-(4-acetyl-5-methyltriazol-1-yl)-5-chlorobenzonitrile.

Molecular Properties

Compound Name2-(4-acetyl-5-methyltriazol-1-yl)-5-chlorobenzonitrile
PubChem CID2805738
Molecular FormulaC12H9ClN4O
Molecular Weight260.68 g/mol
Exact Mass260.05
IUPAC Name2-(4-acetyl-5-methyltriazol-1-yl)-5-chlorobenzonitrile
SMILESCC(=O)c1nnn(-c2ccc(Cl)cc2C#N)c1C
InChIInChI=1S/C12H9ClN4O/c1-7-12(8(2)18)15-16-17(7)11-4-3-10(13)5-9(11)6-14/h3-5H,1-2H3
InChIKeyMCZGDIWLIFBTFQ-UHFFFAOYSA-N
XLogP2.30
TPSA71.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.68
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(4-acetyl-5-methyltriazol-1-yl)-5-chlorobenzonitrile?
The IUPAC name of 2-(4-acetyl-5-methyltriazol-1-yl)-5-chlorobenzonitrile (CID 2805738) is 2-(4-acetyl-5-methyltriazol-1-yl)-5-chlorobenzonitrile.
What is the SMILES notation for 2-(4-acetyl-5-methyltriazol-1-yl)-5-chlorobenzonitrile?
The canonical SMILES for 2-(4-acetyl-5-methyltriazol-1-yl)-5-chlorobenzonitrile is CC(=O)c1nnn(-c2ccc(Cl)cc2C#N)c1C.
What is the InChIKey of 2-(4-acetyl-5-methyltriazol-1-yl)-5-chlorobenzonitrile?
The InChIKey is MCZGDIWLIFBTFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9ClN4O/c1-7-12(8(2)18)15-16-17(7)11-4-3-10(13)5-9(11)6-14/h3-5H,1-2H3.
What are the key properties of 2-(4-acetyl-5-methyltriazol-1-yl)-5-chlorobenzonitrile?
2-(4-acetyl-5-methyltriazol-1-yl)-5-chlorobenzonitrile has a molecular weight of 260.68 g/mol, XLogP of 2.30, 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)-5-chlorobenzonitrile is sourced from PubChem (CID 2805738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).