4-[1-(4-cyanophenyl)-1-hydroxy-2-(1,2,4-triazol-1-yl)ethyl]benzonitrile

C18H13N5O — CID 71301072

IUPAC4-[1-(4-cyanophenyl)-1-hydroxy-2-(1,2,4-triazol-1-yl)ethyl]benzonitrile
SMILESN#Cc1ccc(C(O)(Cn2cncn2)c2ccc(C#N)cc2)cc1
InChIInChI=1S/C18H13N5O/c19-9-14-1-5-16(6-2-14)18(24,11-23-13-21-12-22-23)17-7-3-15(10-20)4-8-17/h1-8,12-13,24H,11H2
InChIKeyWCOMSTJZCKNIPA-UHFFFAOYSA-N
MW315.34 g/mol
LogP1.96
Rot. Bonds4

About 4-[1-(4-cyanophenyl)-1-hydroxy-2-(1,2,4-triazol-1-yl)ethyl]benzonitrile

4-[1-(4-cyanophenyl)-1-hydroxy-2-(1,2,4-triazol-1-yl)ethyl]benzonitrile (PubChem CID 71301072) has the molecular formula C18H13N5O and a molecular weight of 315.34 g/mol. Its IUPAC name is 4-[1-(4-cyanophenyl)-1-hydroxy-2-(1,2,4-triazol-1-yl)ethyl]benzonitrile.

Molecular Properties

Compound Name4-[1-(4-cyanophenyl)-1-hydroxy-2-(1,2,4-triazol-1-yl)ethyl]benzonitrile
PubChem CID71301072
Molecular FormulaC18H13N5O
Molecular Weight315.34 g/mol
Exact Mass315.11
IUPAC Name4-[1-(4-cyanophenyl)-1-hydroxy-2-(1,2,4-triazol-1-yl)ethyl]benzonitrile
SMILESN#Cc1ccc(C(O)(Cn2cncn2)c2ccc(C#N)cc2)cc1
InChIInChI=1S/C18H13N5O/c19-9-14-1-5-16(6-2-14)18(24,11-23-13-21-12-22-23)17-7-3-15(10-20)4-8-17/h1-8,12-13,24H,11H2
InChIKeyWCOMSTJZCKNIPA-UHFFFAOYSA-N
XLogP1.96
TPSA98.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.34
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-[1-(4-cyanophenyl)-1-hydroxy-2-(1,2,4-triazol-1-yl)ethyl]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

1,1-bis(4-chlorophenyl)-2-(1,2,4-triazol-1-yl)ethanol;hydrochloride
CID 12782945
(1S)-1-phenyl-1-pyridin-4-yl-2-(1,2,4-triazol-1-yl)ethanol
CID 40634096
(1S)-1-(4-chlorophenyl)-1-(4-fluorophenyl)-2-(1,2,4-triazol-1-yl)ethanol
CID 7100274
2-(4-chlorophenyl)-1,3-bis(1,2,4-triazol-1-yl)propan-2-ol;hydrate
CID 70527557
4-[3-(1,2,4-triazol-1-yl)propoxy]benzonitrile
CID 43289176
1-(2-chlorophenyl)-1-phenyl-2-(1,2,4-triazol-1-yl)ethanol;hydrochloride
CID 12782950
4-[(2S,3R)-3-(2,4-difluorophenyl)-3-hydroxy-2-methyl-4-(1,2,4-triazol-1-yl)butyl]benzonitrile
CID 57206594
3,3-dimethyl-2-(4-propylphenyl)-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 118554423
(2S)-1,2-bis(4-chlorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propan-1-one
CID 11233774
4-[cyclopropyl-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]amino]benzonitrile
CID 71451638
ethyl 2-(4-fluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propanoate
CID 23324896
4-[1-(4-fluorophenyl)-3-(1,2,4-triazol-1-yl)propyl]benzonitrile
CID 67791640

Frequently Asked Questions

What is the IUPAC name of 4-[1-(4-cyanophenyl)-1-hydroxy-2-(1,2,4-triazol-1-yl)ethyl]benzonitrile?
The IUPAC name of 4-[1-(4-cyanophenyl)-1-hydroxy-2-(1,2,4-triazol-1-yl)ethyl]benzonitrile (CID 71301072) is 4-[1-(4-cyanophenyl)-1-hydroxy-2-(1,2,4-triazol-1-yl)ethyl]benzonitrile.
What is the SMILES notation for 4-[1-(4-cyanophenyl)-1-hydroxy-2-(1,2,4-triazol-1-yl)ethyl]benzonitrile?
The canonical SMILES for 4-[1-(4-cyanophenyl)-1-hydroxy-2-(1,2,4-triazol-1-yl)ethyl]benzonitrile is N#Cc1ccc(C(O)(Cn2cncn2)c2ccc(C#N)cc2)cc1.
What is the InChIKey of 4-[1-(4-cyanophenyl)-1-hydroxy-2-(1,2,4-triazol-1-yl)ethyl]benzonitrile?
The InChIKey is WCOMSTJZCKNIPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13N5O/c19-9-14-1-5-16(6-2-14)18(24,11-23-13-21-12-22-23)17-7-3-15(10-20)4-8-17/h1-8,12-13,24H,11H2.
What are the key properties of 4-[1-(4-cyanophenyl)-1-hydroxy-2-(1,2,4-triazol-1-yl)ethyl]benzonitrile?
4-[1-(4-cyanophenyl)-1-hydroxy-2-(1,2,4-triazol-1-yl)ethyl]benzonitrile has a molecular weight of 315.34 g/mol, XLogP of 1.96, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(4-cyanophenyl)-1-hydroxy-2-(1,2,4-triazol-1-yl)ethyl]benzonitrile is sourced from PubChem (CID 71301072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).