2-[5-benzhydryl-4-(hydroxymethyl)triazol-1-yl]acetonitrile

C18H16N4O — CID 82206474

IUPAC2-[5-benzhydryl-4-(hydroxymethyl)triazol-1-yl]acetonitrile
SMILESN#CCn1nnc(CO)c1C(c1ccccc1)c1ccccc1
InChIInChI=1S/C18H16N4O/c19-11-12-22-18(16(13-23)20-21-22)17(14-7-3-1-4-8-14)15-9-5-2-6-10-15/h1-10,17,23H,12-13H2
InChIKeyJEKLFKZHRRSOQG-UHFFFAOYSA-N
MW304.35 g/mol
LogP2.47
Rot. Bonds5

About 2-[5-benzhydryl-4-(hydroxymethyl)triazol-1-yl]acetonitrile

2-[5-benzhydryl-4-(hydroxymethyl)triazol-1-yl]acetonitrile (PubChem CID 82206474) has the molecular formula C18H16N4O and a molecular weight of 304.35 g/mol. Its IUPAC name is 2-[5-benzhydryl-4-(hydroxymethyl)triazol-1-yl]acetonitrile.

Molecular Properties

Compound Name2-[5-benzhydryl-4-(hydroxymethyl)triazol-1-yl]acetonitrile
PubChem CID82206474
Molecular FormulaC18H16N4O
Molecular Weight304.35 g/mol
Exact Mass304.13
IUPAC Name2-[5-benzhydryl-4-(hydroxymethyl)triazol-1-yl]acetonitrile
SMILESN#CCn1nnc(CO)c1C(c1ccccc1)c1ccccc1
InChIInChI=1S/C18H16N4O/c19-11-12-22-18(16(13-23)20-21-22)17(14-7-3-1-4-8-14)15-9-5-2-6-10-15/h1-10,17,23H,12-13H2
InChIKeyJEKLFKZHRRSOQG-UHFFFAOYSA-N
XLogP2.47
TPSA74.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.35
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[5-benzhydryl-4-(hydroxymethyl)triazol-1-yl]acetonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[5-benzhydryl-1-(2-methylprop-2-enyl)triazol-4-yl]methanol
CID 94946092
2-[5-(2-fluorophenyl)-4-(hydroxymethyl)triazol-1-yl]acetonitrile
CID 82206438
2-[5-(3-bromophenyl)-4-(hydroxymethyl)triazol-1-yl]acetonitrile
CID 82206450
2-[4-(hydroxymethyl)-5-propyltriazol-1-yl]acetonitrile
CID 82206393
2-(benzotriazol-1-yl)acetonitrile
CID 139073743
3-hydroxy-2-phenylpropanenitrile
CID 11008065
2-[5-[(3-ethylphenoxy)methyl]-4-(hydroxymethyl)triazol-1-yl]acetonitrile
CID 82206570
[5-methyl-1-(1-phenylethyl)triazol-4-yl]methanol
CID 82206167
5-benzyl-1-(cyanomethyl)triazole-4-carboxylic acid
CID 82206336
3-(1,3-dihydroxypropan-2-ylamino)-2-phenylpropanenitrile
CID 65313203
[1-[(2-fluorophenyl)methyl]-5-pentan-3-yltriazol-4-yl]methanol
CID 82203898
5-benzhydryl-1-propyltriazole-4-carbaldehyde
CID 82204968

Frequently Asked Questions

What is the IUPAC name of 2-[5-benzhydryl-4-(hydroxymethyl)triazol-1-yl]acetonitrile?
The IUPAC name of 2-[5-benzhydryl-4-(hydroxymethyl)triazol-1-yl]acetonitrile (CID 82206474) is 2-[5-benzhydryl-4-(hydroxymethyl)triazol-1-yl]acetonitrile.
What is the SMILES notation for 2-[5-benzhydryl-4-(hydroxymethyl)triazol-1-yl]acetonitrile?
The canonical SMILES for 2-[5-benzhydryl-4-(hydroxymethyl)triazol-1-yl]acetonitrile is N#CCn1nnc(CO)c1C(c1ccccc1)c1ccccc1.
What is the InChIKey of 2-[5-benzhydryl-4-(hydroxymethyl)triazol-1-yl]acetonitrile?
The InChIKey is JEKLFKZHRRSOQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N4O/c19-11-12-22-18(16(13-23)20-21-22)17(14-7-3-1-4-8-14)15-9-5-2-6-10-15/h1-10,17,23H,12-13H2.
What are the key properties of 2-[5-benzhydryl-4-(hydroxymethyl)triazol-1-yl]acetonitrile?
2-[5-benzhydryl-4-(hydroxymethyl)triazol-1-yl]acetonitrile has a molecular weight of 304.35 g/mol, XLogP of 2.47, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-benzhydryl-4-(hydroxymethyl)triazol-1-yl]acetonitrile is sourced from PubChem (CID 82206474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).