3-[1-(2-ethyl-1,2,4-triazol-3-yl)-2-hydroxypropan-2-yl]benzonitrile

C14H16N4O — CID 115481288

IUPAC3-[1-(2-ethyl-1,2,4-triazol-3-yl)-2-hydroxypropan-2-yl]benzonitrile
SMILESCCn1ncnc1CC(C)(O)c1cccc(C#N)c1
InChIInChI=1S/C14H16N4O/c1-3-18-13(16-10-17-18)8-14(2,19)12-6-4-5-11(7-12)9-15/h4-7,10,19H,3,8H2,1-2H3
InChIKeyXVWXUYKWMDSCMM-UHFFFAOYSA-N
MW256.31 g/mol
LogP1.62
Rot. Bonds4

About 3-[1-(2-ethyl-1,2,4-triazol-3-yl)-2-hydroxypropan-2-yl]benzonitrile

3-[1-(2-ethyl-1,2,4-triazol-3-yl)-2-hydroxypropan-2-yl]benzonitrile (PubChem CID 115481288) has the molecular formula C14H16N4O and a molecular weight of 256.31 g/mol. Its IUPAC name is 3-[1-(2-ethyl-1,2,4-triazol-3-yl)-2-hydroxypropan-2-yl]benzonitrile.

Molecular Properties

Compound Name3-[1-(2-ethyl-1,2,4-triazol-3-yl)-2-hydroxypropan-2-yl]benzonitrile
PubChem CID115481288
Molecular FormulaC14H16N4O
Molecular Weight256.31 g/mol
Exact Mass256.13
IUPAC Name3-[1-(2-ethyl-1,2,4-triazol-3-yl)-2-hydroxypropan-2-yl]benzonitrile
SMILESCCn1ncnc1CC(C)(O)c1cccc(C#N)c1
InChIInChI=1S/C14H16N4O/c1-3-18-13(16-10-17-18)8-14(2,19)12-6-4-5-11(7-12)9-15/h4-7,10,19H,3,8H2,1-2H3
InChIKeyXVWXUYKWMDSCMM-UHFFFAOYSA-N
XLogP1.62
TPSA74.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.31
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-[1-(2-ethyl-1,2,4-triazol-3-yl)-2-hydroxypropan-2-yl]benzonitrile 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

1-(2-ethyl-1,2,4-triazol-3-yl)-2-(3-fluorophenyl)butan-2-ol
CID 114872482
3-[2-hydroxy-1-(1,3-thiazol-2-yl)propan-2-yl]benzonitrile
CID 113318919
3-[1-(5-ethyl-2-pyridinyl)-2-hydroxypropan-2-yl]benzonitrile
CID 115481461
2-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-2-phenylbutan-1-ol
CID 66058099
5-[3-chloro-2-(chloromethyl)-2-phenylpropyl]-1-ethyl-1,2,4-triazole
CID 79447337
3-[1-(5-ethylthiophen-2-yl)-2-hydroxypropan-2-yl]benzonitrile
CID 115481395
3-[1-hydroxy-1-(2-propylpyrazol-3-yl)ethyl]benzonitrile
CID 115481322
3-[1-(4-bromophenyl)-2-hydroxypropan-2-yl]benzonitrile
CID 115481262
3-[1-(3,5-difluorophenyl)-2-hydroxypropan-2-yl]benzonitrile
CID 105402704
3-[1-(3,4-difluorophenyl)-2-hydroxypropan-2-yl]benzonitrile
CID 82920764
3-[1-(4-fluoro-2-methylphenyl)-2-hydroxypropan-2-yl]benzonitrile
CID 114346981
3-[1-(2,3-dihydro-1H-inden-5-yl)-2-hydroxypropan-2-yl]benzonitrile
CID 115481286

Frequently Asked Questions

What is the IUPAC name of 3-[1-(2-ethyl-1,2,4-triazol-3-yl)-2-hydroxypropan-2-yl]benzonitrile?
The IUPAC name of 3-[1-(2-ethyl-1,2,4-triazol-3-yl)-2-hydroxypropan-2-yl]benzonitrile (CID 115481288) is 3-[1-(2-ethyl-1,2,4-triazol-3-yl)-2-hydroxypropan-2-yl]benzonitrile.
What is the SMILES notation for 3-[1-(2-ethyl-1,2,4-triazol-3-yl)-2-hydroxypropan-2-yl]benzonitrile?
The canonical SMILES for 3-[1-(2-ethyl-1,2,4-triazol-3-yl)-2-hydroxypropan-2-yl]benzonitrile is CCn1ncnc1CC(C)(O)c1cccc(C#N)c1.
What is the InChIKey of 3-[1-(2-ethyl-1,2,4-triazol-3-yl)-2-hydroxypropan-2-yl]benzonitrile?
The InChIKey is XVWXUYKWMDSCMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4O/c1-3-18-13(16-10-17-18)8-14(2,19)12-6-4-5-11(7-12)9-15/h4-7,10,19H,3,8H2,1-2H3.
What are the key properties of 3-[1-(2-ethyl-1,2,4-triazol-3-yl)-2-hydroxypropan-2-yl]benzonitrile?
3-[1-(2-ethyl-1,2,4-triazol-3-yl)-2-hydroxypropan-2-yl]benzonitrile has a molecular weight of 256.31 g/mol, XLogP of 1.62, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(2-ethyl-1,2,4-triazol-3-yl)-2-hydroxypropan-2-yl]benzonitrile is sourced from PubChem (CID 115481288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).