2-(4-hydroxyphenyl)-4-(1,2,4-triazol-1-ylmethyl)benzonitrile

C16H12N4O — CID 23585722

IUPAC2-(4-hydroxyphenyl)-4-(1,2,4-triazol-1-ylmethyl)benzonitrile
SMILESN#Cc1ccc(Cn2cncn2)cc1-c1ccc(O)cc1
InChIInChI=1S/C16H12N4O/c17-8-14-2-1-12(9-20-11-18-10-19-20)7-16(14)13-3-5-15(21)6-4-13/h1-7,10-11,21H,9H2
InChIKeyOLYDACSQBIJZBV-UHFFFAOYSA-N
MW276.30 g/mol
LogP2.57
Rot. Bonds3

About 2-(4-hydroxyphenyl)-4-(1,2,4-triazol-1-ylmethyl)benzonitrile

2-(4-hydroxyphenyl)-4-(1,2,4-triazol-1-ylmethyl)benzonitrile (PubChem CID 23585722) has the molecular formula C16H12N4O and a molecular weight of 276.30 g/mol. Its IUPAC name is 2-(4-hydroxyphenyl)-4-(1,2,4-triazol-1-ylmethyl)benzonitrile.

Molecular Properties

Compound Name2-(4-hydroxyphenyl)-4-(1,2,4-triazol-1-ylmethyl)benzonitrile
PubChem CID23585722
Molecular FormulaC16H12N4O
Molecular Weight276.30 g/mol
Exact Mass276.10
IUPAC Name2-(4-hydroxyphenyl)-4-(1,2,4-triazol-1-ylmethyl)benzonitrile
SMILESN#Cc1ccc(Cn2cncn2)cc1-c1ccc(O)cc1
InChIInChI=1S/C16H12N4O/c17-8-14-2-1-12(9-20-11-18-10-19-20)7-16(14)13-3-5-15(21)6-4-13/h1-7,10-11,21H,9H2
InChIKeyOLYDACSQBIJZBV-UHFFFAOYSA-N
XLogP2.57
TPSA74.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.30
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(4-hydroxyphenyl)-4-(1,2,4-triazol-1-ylmethyl)benzonitrile?
The IUPAC name of 2-(4-hydroxyphenyl)-4-(1,2,4-triazol-1-ylmethyl)benzonitrile (CID 23585722) is 2-(4-hydroxyphenyl)-4-(1,2,4-triazol-1-ylmethyl)benzonitrile.
What is the SMILES notation for 2-(4-hydroxyphenyl)-4-(1,2,4-triazol-1-ylmethyl)benzonitrile?
The canonical SMILES for 2-(4-hydroxyphenyl)-4-(1,2,4-triazol-1-ylmethyl)benzonitrile is N#Cc1ccc(Cn2cncn2)cc1-c1ccc(O)cc1.
What is the InChIKey of 2-(4-hydroxyphenyl)-4-(1,2,4-triazol-1-ylmethyl)benzonitrile?
The InChIKey is OLYDACSQBIJZBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N4O/c17-8-14-2-1-12(9-20-11-18-10-19-20)7-16(14)13-3-5-15(21)6-4-13/h1-7,10-11,21H,9H2.
What are the key properties of 2-(4-hydroxyphenyl)-4-(1,2,4-triazol-1-ylmethyl)benzonitrile?
2-(4-hydroxyphenyl)-4-(1,2,4-triazol-1-ylmethyl)benzonitrile has a molecular weight of 276.30 g/mol, XLogP of 2.57, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-hydroxyphenyl)-4-(1,2,4-triazol-1-ylmethyl)benzonitrile is sourced from PubChem (CID 23585722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).