3-benzyl-5-phenyltriazole-4-carbonitrile

C16H12N4 — CID 11666075

IUPAC3-benzyl-5-phenyltriazole-4-carbonitrile
SMILESN#Cc1c(-c2ccccc2)nnn1Cc1ccccc1
InChIInChI=1S/C16H12N4/c17-11-15-16(14-9-5-2-6-10-14)18-19-20(15)12-13-7-3-1-4-8-13/h1-10H,12H2
InChIKeyUAJOTXUWHFYANB-UHFFFAOYSA-N
MW260.30 g/mol
LogP2.87
Rot. Bonds3

About 3-benzyl-5-phenyltriazole-4-carbonitrile

3-benzyl-5-phenyltriazole-4-carbonitrile (PubChem CID 11666075) has the molecular formula C16H12N4 and a molecular weight of 260.30 g/mol. Its IUPAC name is 3-benzyl-5-phenyltriazole-4-carbonitrile.

Molecular Properties

Compound Name3-benzyl-5-phenyltriazole-4-carbonitrile
PubChem CID11666075
Molecular FormulaC16H12N4
Molecular Weight260.30 g/mol
Exact Mass260.11
IUPAC Name3-benzyl-5-phenyltriazole-4-carbonitrile
SMILESN#Cc1c(-c2ccccc2)nnn1Cc1ccccc1
InChIInChI=1S/C16H12N4/c17-11-15-16(14-9-5-2-6-10-14)18-19-20(15)12-13-7-3-1-4-8-13/h1-10H,12H2
InChIKeyUAJOTXUWHFYANB-UHFFFAOYSA-N
XLogP2.87
TPSA54.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.30
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-benzyl-5-phenyltriazole-4-carbonitrile?
The IUPAC name of 3-benzyl-5-phenyltriazole-4-carbonitrile (CID 11666075) is 3-benzyl-5-phenyltriazole-4-carbonitrile.
What is the SMILES notation for 3-benzyl-5-phenyltriazole-4-carbonitrile?
The canonical SMILES for 3-benzyl-5-phenyltriazole-4-carbonitrile is N#Cc1c(-c2ccccc2)nnn1Cc1ccccc1.
What is the InChIKey of 3-benzyl-5-phenyltriazole-4-carbonitrile?
The InChIKey is UAJOTXUWHFYANB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N4/c17-11-15-16(14-9-5-2-6-10-14)18-19-20(15)12-13-7-3-1-4-8-13/h1-10H,12H2.
What are the key properties of 3-benzyl-5-phenyltriazole-4-carbonitrile?
3-benzyl-5-phenyltriazole-4-carbonitrile has a molecular weight of 260.30 g/mol, XLogP of 2.87, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-5-phenyltriazole-4-carbonitrile is sourced from PubChem (CID 11666075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).