2-phenyltriazole-4-carbonitrile

C9H6N4 — CID 3358673

IUPAC2-phenyltriazole-4-carbonitrile
SMILESN#Cc1cnn(-c2ccccc2)n1
InChIInChI=1S/C9H6N4/c10-6-8-7-11-13(12-8)9-4-2-1-3-5-9/h1-5,7H
InChIKeyYDVBGXDSHUNXFK-UHFFFAOYSA-N
MW170.17 g/mol
LogP1.14
Rot. Bonds1

About 2-phenyltriazole-4-carbonitrile

2-phenyltriazole-4-carbonitrile (PubChem CID 3358673) has the molecular formula C9H6N4 and a molecular weight of 170.17 g/mol. Its IUPAC name is 2-phenyltriazole-4-carbonitrile.

Molecular Properties

Compound Name2-phenyltriazole-4-carbonitrile
PubChem CID3358673
Molecular FormulaC9H6N4
Molecular Weight170.17 g/mol
Exact Mass170.06
IUPAC Name2-phenyltriazole-4-carbonitrile
SMILESN#Cc1cnn(-c2ccccc2)n1
InChIInChI=1S/C9H6N4/c10-6-8-7-11-13(12-8)9-4-2-1-3-5-9/h1-5,7H
InChIKeyYDVBGXDSHUNXFK-UHFFFAOYSA-N
XLogP1.14
TPSA54.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.17
LogP ≤ 51.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-phenyltriazole-4-carbonitrile?
The IUPAC name of 2-phenyltriazole-4-carbonitrile (CID 3358673) is 2-phenyltriazole-4-carbonitrile.
What is the SMILES notation for 2-phenyltriazole-4-carbonitrile?
The canonical SMILES for 2-phenyltriazole-4-carbonitrile is N#Cc1cnn(-c2ccccc2)n1.
What is the InChIKey of 2-phenyltriazole-4-carbonitrile?
The InChIKey is YDVBGXDSHUNXFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6N4/c10-6-8-7-11-13(12-8)9-4-2-1-3-5-9/h1-5,7H.
What are the key properties of 2-phenyltriazole-4-carbonitrile?
2-phenyltriazole-4-carbonitrile has a molecular weight of 170.17 g/mol, XLogP of 1.14, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenyltriazole-4-carbonitrile is sourced from PubChem (CID 3358673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).