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

C16H12N4O — CID 23585513

IUPAC4-(3-hydroxyphenyl)-2-(1,2,4-triazol-1-ylmethyl)benzonitrile
SMILESN#Cc1ccc(-c2cccc(O)c2)cc1Cn1cncn1
InChIInChI=1S/C16H12N4O/c17-8-14-5-4-13(12-2-1-3-16(21)7-12)6-15(14)9-20-11-18-10-19-20/h1-7,10-11,21H,9H2
InChIKeyXJYQMNXOOVUVFD-UHFFFAOYSA-N
MW276.30 g/mol
LogP2.57
Rot. Bonds3

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

4-(3-hydroxyphenyl)-2-(1,2,4-triazol-1-ylmethyl)benzonitrile (PubChem CID 23585513) has the molecular formula C16H12N4O and a molecular weight of 276.30 g/mol. Its IUPAC name is 4-(3-hydroxyphenyl)-2-(1,2,4-triazol-1-ylmethyl)benzonitrile.

Molecular Properties

Compound Name4-(3-hydroxyphenyl)-2-(1,2,4-triazol-1-ylmethyl)benzonitrile
PubChem CID23585513
Molecular FormulaC16H12N4O
Molecular Weight276.30 g/mol
Exact Mass276.10
IUPAC Name4-(3-hydroxyphenyl)-2-(1,2,4-triazol-1-ylmethyl)benzonitrile
SMILESN#Cc1ccc(-c2cccc(O)c2)cc1Cn1cncn1
InChIInChI=1S/C16H12N4O/c17-8-14-5-4-13(12-2-1-3-16(21)7-12)6-15(14)9-20-11-18-10-19-20/h1-7,10-11,21H,9H2
InChIKeyXJYQMNXOOVUVFD-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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Related Compounds

4-(3-chlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)benzonitrile
CID 23585621
[4-[4-cyano-3-(1,2,4-triazol-1-ylmethyl)phenyl]phenyl] sulfamate
CID 11581191
4-[3-(1,2,4-triazol-1-ylmethyl)phenyl]phenol
CID 23585512
4-bromo-2-(bromomethyl)benzonitrile;4-bromo-2-methylbenzonitrile;4-bromo-2-(1,2,4-triazol-1-ylmethyl)benzonitrile;(4-hydroxyphenyl)boronic acid;4-(4-hydroxyphenyl)-2-(1,2,4-triazol-1-ylmethyl)benzonitrile
CID 158058478
2-(4-chloro-3-hydroxyphenyl)-4-(1,2,4-triazol-1-ylmethyl)benzonitrile
CID 45141153
1-[[3-(4-fluorophenyl)phenyl]methyl]-1,2,4-triazole
CID 23585776
3-phenyl-5-(1,2,4-triazol-1-ylmethyl)benzonitrile
CID 45141157
1-[[3-(4-methoxyphenyl)phenyl]methyl]-1,2,4-triazole
CID 23585516
bis(2,5-bis[3-(1,2,4-triazol-1-ylmethyl)phenyl]-1,3,4-oxadiazole);cadmium(2+);diisothiocyanate
CID 139194301
2-chloro-1,1-dimethyl-8-(1,2,4-triazol-1-ylmethyl)-2H-benzo[e][1]benzofuran-7-carbonitrile
CID 19858049
3-(1,2,4-triazol-1-ylmethyl)benzoic acid
CID 3159713
2-methyl-2-[3-(1,2,4-triazol-1-ylmethyl)phenyl]propanenitrile
CID 174911049

Frequently Asked Questions

What is the IUPAC name of 4-(3-hydroxyphenyl)-2-(1,2,4-triazol-1-ylmethyl)benzonitrile?
The IUPAC name of 4-(3-hydroxyphenyl)-2-(1,2,4-triazol-1-ylmethyl)benzonitrile (CID 23585513) is 4-(3-hydroxyphenyl)-2-(1,2,4-triazol-1-ylmethyl)benzonitrile.
What is the SMILES notation for 4-(3-hydroxyphenyl)-2-(1,2,4-triazol-1-ylmethyl)benzonitrile?
The canonical SMILES for 4-(3-hydroxyphenyl)-2-(1,2,4-triazol-1-ylmethyl)benzonitrile is N#Cc1ccc(-c2cccc(O)c2)cc1Cn1cncn1.
What is the InChIKey of 4-(3-hydroxyphenyl)-2-(1,2,4-triazol-1-ylmethyl)benzonitrile?
The InChIKey is XJYQMNXOOVUVFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N4O/c17-8-14-5-4-13(12-2-1-3-16(21)7-12)6-15(14)9-20-11-18-10-19-20/h1-7,10-11,21H,9H2.
What are the key properties of 4-(3-hydroxyphenyl)-2-(1,2,4-triazol-1-ylmethyl)benzonitrile?
4-(3-hydroxyphenyl)-2-(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 4-(3-hydroxyphenyl)-2-(1,2,4-triazol-1-ylmethyl)benzonitrile is sourced from PubChem (CID 23585513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).