4-[2-hydroxy-1-(1-methyltriazol-4-yl)propan-2-yl]benzonitrile

C13H14N4O — CID 107046285

IUPAC4-[2-hydroxy-1-(1-methyltriazol-4-yl)propan-2-yl]benzonitrile
SMILESCn1cc(CC(C)(O)c2ccc(C#N)cc2)nn1
InChIInChI=1S/C13H14N4O/c1-13(18,7-12-9-17(2)16-15-12)11-5-3-10(8-14)4-6-11/h3-6,9,18H,7H2,1-2H3
InChIKeySDHFZEMZDBIIJR-UHFFFAOYSA-N
MW242.28 g/mol
LogP1.14
Rot. Bonds3

About 4-[2-hydroxy-1-(1-methyltriazol-4-yl)propan-2-yl]benzonitrile

4-[2-hydroxy-1-(1-methyltriazol-4-yl)propan-2-yl]benzonitrile (PubChem CID 107046285) has the molecular formula C13H14N4O and a molecular weight of 242.28 g/mol. Its IUPAC name is 4-[2-hydroxy-1-(1-methyltriazol-4-yl)propan-2-yl]benzonitrile.

Molecular Properties

Compound Name4-[2-hydroxy-1-(1-methyltriazol-4-yl)propan-2-yl]benzonitrile
PubChem CID107046285
Molecular FormulaC13H14N4O
Molecular Weight242.28 g/mol
Exact Mass242.12
IUPAC Name4-[2-hydroxy-1-(1-methyltriazol-4-yl)propan-2-yl]benzonitrile
SMILESCn1cc(CC(C)(O)c2ccc(C#N)cc2)nn1
InChIInChI=1S/C13H14N4O/c1-13(18,7-12-9-17(2)16-15-12)11-5-3-10(8-14)4-6-11/h3-6,9,18H,7H2,1-2H3
InChIKeySDHFZEMZDBIIJR-UHFFFAOYSA-N
XLogP1.14
TPSA74.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.28
LogP ≤ 51.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-[2-hydroxy-1-(1-methyltriazol-4-yl)propan-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

4-[2-[1-[1-(2,4-Difluorophenyl)-1-hydroxyethyl]triazol-4-yl]prop-1-enyl]benzonitrile
CID 67799523
(2S,4S,6S)-2-methyl-6-(1-methyltriazol-4-yl)-1-prop-2-enyl-4-[4-(trifluoromethyl)phenyl]piperidin-4-ol
CID 168826610
3-[4-[(2S,6S)-4-hydroxy-6-methyl-4-[4-(trifluoromethyl)phenyl]piperidin-2-yl]triazol-1-yl]propanenitrile
CID 168826821
1-(1-Benzyltriazol-4-yl)-1-phenylethanol
CID 102111889
2-(3-Fluorophenyl)-1-(1-methyltriazol-4-yl)propan-2-ol
CID 107045702
1-(4-Fluorophenyl)-2-(1-methyltriazol-4-yl)ethanol
CID 107045872
2-(1-Methyltriazol-4-yl)-1-[4-(trifluoromethyl)phenyl]ethanol
CID 107045879
1-(2-Fluorophenyl)-2-(1-methyltriazol-4-yl)ethanol
CID 107045887
1-(3-Fluorophenyl)-2-(1-methyltriazol-4-yl)ethanol
CID 107045889
2-(1-Methyltriazol-4-yl)-1-[2-(trifluoromethyl)phenyl]ethanol
CID 107045891
1-(3,4-Difluorophenyl)-2-(1-methyltriazol-4-yl)ethanol
CID 107045905
1-(2,4-Difluorophenyl)-2-(1-methyltriazol-4-yl)ethanol
CID 107045933

Frequently Asked Questions

What is the IUPAC name of 4-[2-hydroxy-1-(1-methyltriazol-4-yl)propan-2-yl]benzonitrile?
The IUPAC name of 4-[2-hydroxy-1-(1-methyltriazol-4-yl)propan-2-yl]benzonitrile (CID 107046285) is 4-[2-hydroxy-1-(1-methyltriazol-4-yl)propan-2-yl]benzonitrile.
What is the SMILES notation for 4-[2-hydroxy-1-(1-methyltriazol-4-yl)propan-2-yl]benzonitrile?
The canonical SMILES for 4-[2-hydroxy-1-(1-methyltriazol-4-yl)propan-2-yl]benzonitrile is Cn1cc(CC(C)(O)c2ccc(C#N)cc2)nn1.
What is the InChIKey of 4-[2-hydroxy-1-(1-methyltriazol-4-yl)propan-2-yl]benzonitrile?
The InChIKey is SDHFZEMZDBIIJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4O/c1-13(18,7-12-9-17(2)16-15-12)11-5-3-10(8-14)4-6-11/h3-6,9,18H,7H2,1-2H3.
What are the key properties of 4-[2-hydroxy-1-(1-methyltriazol-4-yl)propan-2-yl]benzonitrile?
4-[2-hydroxy-1-(1-methyltriazol-4-yl)propan-2-yl]benzonitrile has a molecular weight of 242.28 g/mol, XLogP of 1.14, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-hydroxy-1-(1-methyltriazol-4-yl)propan-2-yl]benzonitrile is sourced from PubChem (CID 107046285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).