2-phenyl-6-(2H-triazol-4-ylmethyl)benzonitrile

C16H12N4 — CID 91411737

IUPAC2-phenyl-6-(2H-triazol-4-ylmethyl)benzonitrile
SMILESN#Cc1c(Cc2cn[nH]n2)cccc1-c1ccccc1
InChIInChI=1S/C16H12N4/c17-10-16-13(9-14-11-18-20-19-14)7-4-8-15(16)12-5-2-1-3-6-12/h1-8,11H,9H2,(H,18,19,20)
InChIKeyAWELOLOWTDUOJL-UHFFFAOYSA-N
MW260.30 g/mol
LogP2.93
Rot. Bonds3

About 2-phenyl-6-(2H-triazol-4-ylmethyl)benzonitrile

2-phenyl-6-(2H-triazol-4-ylmethyl)benzonitrile (PubChem CID 91411737) has the molecular formula C16H12N4 and a molecular weight of 260.30 g/mol. Its IUPAC name is 2-phenyl-6-(2H-triazol-4-ylmethyl)benzonitrile.

Molecular Properties

Compound Name2-phenyl-6-(2H-triazol-4-ylmethyl)benzonitrile
PubChem CID91411737
Molecular FormulaC16H12N4
Molecular Weight260.30 g/mol
Exact Mass260.11
IUPAC Name2-phenyl-6-(2H-triazol-4-ylmethyl)benzonitrile
SMILESN#Cc1c(Cc2cn[nH]n2)cccc1-c1ccccc1
InChIInChI=1S/C16H12N4/c17-10-16-13(9-14-11-18-20-19-14)7-4-8-15(16)12-5-2-1-3-6-12/h1-8,11H,9H2,(H,18,19,20)
InChIKeyAWELOLOWTDUOJL-UHFFFAOYSA-N
XLogP2.93
TPSA65.36 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.30
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-phenyl-6-(2H-triazol-4-ylmethyl)benzonitrile?
The IUPAC name of 2-phenyl-6-(2H-triazol-4-ylmethyl)benzonitrile (CID 91411737) is 2-phenyl-6-(2H-triazol-4-ylmethyl)benzonitrile.
What is the SMILES notation for 2-phenyl-6-(2H-triazol-4-ylmethyl)benzonitrile?
The canonical SMILES for 2-phenyl-6-(2H-triazol-4-ylmethyl)benzonitrile is N#Cc1c(Cc2cn[nH]n2)cccc1-c1ccccc1.
What is the InChIKey of 2-phenyl-6-(2H-triazol-4-ylmethyl)benzonitrile?
The InChIKey is AWELOLOWTDUOJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N4/c17-10-16-13(9-14-11-18-20-19-14)7-4-8-15(16)12-5-2-1-3-6-12/h1-8,11H,9H2,(H,18,19,20).
What are the key properties of 2-phenyl-6-(2H-triazol-4-ylmethyl)benzonitrile?
2-phenyl-6-(2H-triazol-4-ylmethyl)benzonitrile has a molecular weight of 260.30 g/mol, XLogP of 2.93, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenyl-6-(2H-triazol-4-ylmethyl)benzonitrile is sourced from PubChem (CID 91411737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).