3-phenyl-5-(1,2,4-triazol-1-ylmethyl)benzonitrile

C16H12N4 — CID 45141157

IUPAC3-phenyl-5-(1,2,4-triazol-1-ylmethyl)benzonitrile
SMILESN#Cc1cc(Cn2cncn2)cc(-c2ccccc2)c1
InChIInChI=1S/C16H12N4/c17-9-13-6-14(10-20-12-18-11-19-20)8-16(7-13)15-4-2-1-3-5-15/h1-8,11-12H,10H2
InChIKeyWCLSWINUURWEQQ-UHFFFAOYSA-N
MW260.30 g/mol
LogP2.87
Rot. Bonds3

About 3-phenyl-5-(1,2,4-triazol-1-ylmethyl)benzonitrile

3-phenyl-5-(1,2,4-triazol-1-ylmethyl)benzonitrile (PubChem CID 45141157) has the molecular formula C16H12N4 and a molecular weight of 260.30 g/mol. Its IUPAC name is 3-phenyl-5-(1,2,4-triazol-1-ylmethyl)benzonitrile.

Molecular Properties

Compound Name3-phenyl-5-(1,2,4-triazol-1-ylmethyl)benzonitrile
PubChem CID45141157
Molecular FormulaC16H12N4
Molecular Weight260.30 g/mol
Exact Mass260.11
IUPAC Name3-phenyl-5-(1,2,4-triazol-1-ylmethyl)benzonitrile
SMILESN#Cc1cc(Cn2cncn2)cc(-c2ccccc2)c1
InChIInChI=1S/C16H12N4/c17-9-13-6-14(10-20-12-18-11-19-20)8-16(7-13)15-4-2-1-3-5-15/h1-8,11-12H,10H2
InChIKeyWCLSWINUURWEQQ-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-phenyl-5-(1,2,4-triazol-1-ylmethyl)benzonitrile?
The IUPAC name of 3-phenyl-5-(1,2,4-triazol-1-ylmethyl)benzonitrile (CID 45141157) is 3-phenyl-5-(1,2,4-triazol-1-ylmethyl)benzonitrile.
What is the SMILES notation for 3-phenyl-5-(1,2,4-triazol-1-ylmethyl)benzonitrile?
The canonical SMILES for 3-phenyl-5-(1,2,4-triazol-1-ylmethyl)benzonitrile is N#Cc1cc(Cn2cncn2)cc(-c2ccccc2)c1.
What is the InChIKey of 3-phenyl-5-(1,2,4-triazol-1-ylmethyl)benzonitrile?
The InChIKey is WCLSWINUURWEQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N4/c17-9-13-6-14(10-20-12-18-11-19-20)8-16(7-13)15-4-2-1-3-5-15/h1-8,11-12H,10H2.
What are the key properties of 3-phenyl-5-(1,2,4-triazol-1-ylmethyl)benzonitrile?
3-phenyl-5-(1,2,4-triazol-1-ylmethyl)benzonitrile 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-phenyl-5-(1,2,4-triazol-1-ylmethyl)benzonitrile is sourced from PubChem (CID 45141157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).