2-phenyl-1,2,4-triazole-3-carbonitrile

C9H6N4 — CID 46703425

IUPAC2-phenyl-1,2,4-triazole-3-carbonitrile
SMILESN#Cc1ncnn1-c1ccccc1
InChIInChI=1S/C9H6N4/c10-6-9-11-7-12-13(9)8-4-2-1-3-5-8/h1-5,7H
InChIKeyYPSNIJWOMLCUFM-UHFFFAOYSA-N
MW170.17 g/mol
LogP1.14
Rot. Bonds1

About 2-phenyl-1,2,4-triazole-3-carbonitrile

2-phenyl-1,2,4-triazole-3-carbonitrile (PubChem CID 46703425) has the molecular formula C9H6N4 and a molecular weight of 170.17 g/mol. Its IUPAC name is 2-phenyl-1,2,4-triazole-3-carbonitrile.

Molecular Properties

Compound Name2-phenyl-1,2,4-triazole-3-carbonitrile
PubChem CID46703425
Molecular FormulaC9H6N4
Molecular Weight170.17 g/mol
Exact Mass170.06
IUPAC Name2-phenyl-1,2,4-triazole-3-carbonitrile
SMILESN#Cc1ncnn1-c1ccccc1
InChIInChI=1S/C9H6N4/c10-6-9-11-7-12-13(9)8-4-2-1-3-5-8/h1-5,7H
InChIKeyYPSNIJWOMLCUFM-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-phenyl-1,2,4-triazole-3-carbonitrile?
The IUPAC name of 2-phenyl-1,2,4-triazole-3-carbonitrile (CID 46703425) is 2-phenyl-1,2,4-triazole-3-carbonitrile.
What is the SMILES notation for 2-phenyl-1,2,4-triazole-3-carbonitrile?
The canonical SMILES for 2-phenyl-1,2,4-triazole-3-carbonitrile is N#Cc1ncnn1-c1ccccc1.
What is the InChIKey of 2-phenyl-1,2,4-triazole-3-carbonitrile?
The InChIKey is YPSNIJWOMLCUFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6N4/c10-6-9-11-7-12-13(9)8-4-2-1-3-5-8/h1-5,7H.
What are the key properties of 2-phenyl-1,2,4-triazole-3-carbonitrile?
2-phenyl-1,2,4-triazole-3-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-phenyl-1,2,4-triazole-3-carbonitrile is sourced from PubChem (CID 46703425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).