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

C16H12N4O — CID 45141366

IUPAC3-(4-hydroxyphenyl)-5-(1,2,4-triazol-1-ylmethyl)benzonitrile
SMILESN#Cc1cc(Cn2cncn2)cc(-c2ccc(O)cc2)c1
InChIInChI=1S/C16H12N4O/c17-8-12-5-13(9-20-11-18-10-19-20)7-15(6-12)14-1-3-16(21)4-2-14/h1-7,10-11,21H,9H2
InChIKeyHNMJZLGWMWGURN-UHFFFAOYSA-N
MW276.30 g/mol
LogP2.57
Rot. Bonds3

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

3-(4-hydroxyphenyl)-5-(1,2,4-triazol-1-ylmethyl)benzonitrile (PubChem CID 45141366) has the molecular formula C16H12N4O and a molecular weight of 276.30 g/mol. Its IUPAC name is 3-(4-hydroxyphenyl)-5-(1,2,4-triazol-1-ylmethyl)benzonitrile.

Molecular Properties

Compound Name3-(4-hydroxyphenyl)-5-(1,2,4-triazol-1-ylmethyl)benzonitrile
PubChem CID45141366
Molecular FormulaC16H12N4O
Molecular Weight276.30 g/mol
Exact Mass276.10
IUPAC Name3-(4-hydroxyphenyl)-5-(1,2,4-triazol-1-ylmethyl)benzonitrile
SMILESN#Cc1cc(Cn2cncn2)cc(-c2ccc(O)cc2)c1
InChIInChI=1S/C16H12N4O/c17-8-12-5-13(9-20-11-18-10-19-20)7-15(6-12)14-1-3-16(21)4-2-14/h1-7,10-11,21H,9H2
InChIKeyHNMJZLGWMWGURN-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 3-(4-hydroxyphenyl)-5-(1,2,4-triazol-1-ylmethyl)benzonitrile?
The IUPAC name of 3-(4-hydroxyphenyl)-5-(1,2,4-triazol-1-ylmethyl)benzonitrile (CID 45141366) is 3-(4-hydroxyphenyl)-5-(1,2,4-triazol-1-ylmethyl)benzonitrile.
What is the SMILES notation for 3-(4-hydroxyphenyl)-5-(1,2,4-triazol-1-ylmethyl)benzonitrile?
The canonical SMILES for 3-(4-hydroxyphenyl)-5-(1,2,4-triazol-1-ylmethyl)benzonitrile is N#Cc1cc(Cn2cncn2)cc(-c2ccc(O)cc2)c1.
What is the InChIKey of 3-(4-hydroxyphenyl)-5-(1,2,4-triazol-1-ylmethyl)benzonitrile?
The InChIKey is HNMJZLGWMWGURN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N4O/c17-8-12-5-13(9-20-11-18-10-19-20)7-15(6-12)14-1-3-16(21)4-2-14/h1-7,10-11,21H,9H2.
What are the key properties of 3-(4-hydroxyphenyl)-5-(1,2,4-triazol-1-ylmethyl)benzonitrile?
3-(4-hydroxyphenyl)-5-(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 3-(4-hydroxyphenyl)-5-(1,2,4-triazol-1-ylmethyl)benzonitrile is sourced from PubChem (CID 45141366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).