1-benzyl-5-phenyltriazole-4-carbonitrile

C16H12N4 — CID 11623057

IUPAC1-benzyl-5-phenyltriazole-4-carbonitrile
SMILESN#Cc1nnn(Cc2ccccc2)c1-c1ccccc1
InChIInChI=1S/C16H12N4/c17-11-15-16(14-9-5-2-6-10-14)20(19-18-15)12-13-7-3-1-4-8-13/h1-10H,12H2
InChIKeyXSSGSGYCMVOOLB-UHFFFAOYSA-N
MW260.30 g/mol
LogP2.87
Rot. Bonds3

About 1-benzyl-5-phenyltriazole-4-carbonitrile

1-benzyl-5-phenyltriazole-4-carbonitrile (PubChem CID 11623057) has the molecular formula C16H12N4 and a molecular weight of 260.30 g/mol. Its IUPAC name is 1-benzyl-5-phenyltriazole-4-carbonitrile.

Molecular Properties

Compound Name1-benzyl-5-phenyltriazole-4-carbonitrile
PubChem CID11623057
Molecular FormulaC16H12N4
Molecular Weight260.30 g/mol
Exact Mass260.11
IUPAC Name1-benzyl-5-phenyltriazole-4-carbonitrile
SMILESN#Cc1nnn(Cc2ccccc2)c1-c1ccccc1
InChIInChI=1S/C16H12N4/c17-11-15-16(14-9-5-2-6-10-14)20(19-18-15)12-13-7-3-1-4-8-13/h1-10H,12H2
InChIKeyXSSGSGYCMVOOLB-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 1-benzyl-5-phenyltriazole-4-carbonitrile?
The IUPAC name of 1-benzyl-5-phenyltriazole-4-carbonitrile (CID 11623057) is 1-benzyl-5-phenyltriazole-4-carbonitrile.
What is the SMILES notation for 1-benzyl-5-phenyltriazole-4-carbonitrile?
The canonical SMILES for 1-benzyl-5-phenyltriazole-4-carbonitrile is N#Cc1nnn(Cc2ccccc2)c1-c1ccccc1.
What is the InChIKey of 1-benzyl-5-phenyltriazole-4-carbonitrile?
The InChIKey is XSSGSGYCMVOOLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N4/c17-11-15-16(14-9-5-2-6-10-14)20(19-18-15)12-13-7-3-1-4-8-13/h1-10H,12H2.
What are the key properties of 1-benzyl-5-phenyltriazole-4-carbonitrile?
1-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 1-benzyl-5-phenyltriazole-4-carbonitrile is sourced from PubChem (CID 11623057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).