4-[(4-hydroxyphenyl)-(1,2,4-triazol-1-yl)methyl]benzonitrile

C16H12N4O — CID 15079867

IUPAC4-[(4-hydroxyphenyl)-(1,2,4-triazol-1-yl)methyl]benzonitrile
SMILESN#Cc1ccc(C(c2ccc(O)cc2)n2cncn2)cc1
InChIInChI=1S/C16H12N4O/c17-9-12-1-3-13(4-2-12)16(20-11-18-10-19-20)14-5-7-15(21)8-6-14/h1-8,10-11,16,21H
InChIKeyNKXSBAFDEKETDR-UHFFFAOYSA-N
MW276.30 g/mol
LogP2.49
Rot. Bonds3

About 4-[(4-hydroxyphenyl)-(1,2,4-triazol-1-yl)methyl]benzonitrile

4-[(4-hydroxyphenyl)-(1,2,4-triazol-1-yl)methyl]benzonitrile (PubChem CID 15079867) has the molecular formula C16H12N4O and a molecular weight of 276.30 g/mol. Its IUPAC name is 4-[(4-hydroxyphenyl)-(1,2,4-triazol-1-yl)methyl]benzonitrile.

Molecular Properties

Compound Name4-[(4-hydroxyphenyl)-(1,2,4-triazol-1-yl)methyl]benzonitrile
PubChem CID15079867
Molecular FormulaC16H12N4O
Molecular Weight276.30 g/mol
Exact Mass276.10
IUPAC Name4-[(4-hydroxyphenyl)-(1,2,4-triazol-1-yl)methyl]benzonitrile
SMILESN#Cc1ccc(C(c2ccc(O)cc2)n2cncn2)cc1
InChIInChI=1S/C16H12N4O/c17-9-12-1-3-13(4-2-12)16(20-11-18-10-19-20)14-5-7-15(21)8-6-14/h1-8,10-11,16,21H
InChIKeyNKXSBAFDEKETDR-UHFFFAOYSA-N
XLogP2.49
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 ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-hydroxyphenyl)-(1,2,4-triazol-1-yl)methyl]benzonitrile?
The IUPAC name of 4-[(4-hydroxyphenyl)-(1,2,4-triazol-1-yl)methyl]benzonitrile (CID 15079867) is 4-[(4-hydroxyphenyl)-(1,2,4-triazol-1-yl)methyl]benzonitrile.
What is the SMILES notation for 4-[(4-hydroxyphenyl)-(1,2,4-triazol-1-yl)methyl]benzonitrile?
The canonical SMILES for 4-[(4-hydroxyphenyl)-(1,2,4-triazol-1-yl)methyl]benzonitrile is N#Cc1ccc(C(c2ccc(O)cc2)n2cncn2)cc1.
What is the InChIKey of 4-[(4-hydroxyphenyl)-(1,2,4-triazol-1-yl)methyl]benzonitrile?
The InChIKey is NKXSBAFDEKETDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N4O/c17-9-12-1-3-13(4-2-12)16(20-11-18-10-19-20)14-5-7-15(21)8-6-14/h1-8,10-11,16,21H.
What are the key properties of 4-[(4-hydroxyphenyl)-(1,2,4-triazol-1-yl)methyl]benzonitrile?
4-[(4-hydroxyphenyl)-(1,2,4-triazol-1-yl)methyl]benzonitrile has a molecular weight of 276.30 g/mol, XLogP of 2.49, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-hydroxyphenyl)-(1,2,4-triazol-1-yl)methyl]benzonitrile is sourced from PubChem (CID 15079867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).