1-(3-chloro-4-methoxyphenyl)-5-cyclohexyltriazole-4-carbonitrile

C16H17ClN4O — CID 94937335

IUPAC1-(3-chloro-4-methoxyphenyl)-5-cyclohexyltriazole-4-carbonitrile
SMILESCOc1ccc(-n2nnc(C#N)c2C2CCCCC2)cc1Cl
InChIInChI=1S/C16H17ClN4O/c1-22-15-8-7-12(9-13(15)17)21-16(14(10-18)19-20-21)11-5-3-2-4-6-11/h7-9,11H,2-6H2,1H3
InChIKeyFCTLGDDQZNYAJX-UHFFFAOYSA-N
MW316.79 g/mol
LogP3.85
Rot. Bonds3

About 1-(3-chloro-4-methoxyphenyl)-5-cyclohexyltriazole-4-carbonitrile

1-(3-chloro-4-methoxyphenyl)-5-cyclohexyltriazole-4-carbonitrile (PubChem CID 94937335) has the molecular formula C16H17ClN4O and a molecular weight of 316.79 g/mol. Its IUPAC name is 1-(3-chloro-4-methoxyphenyl)-5-cyclohexyltriazole-4-carbonitrile.

Molecular Properties

Compound Name1-(3-chloro-4-methoxyphenyl)-5-cyclohexyltriazole-4-carbonitrile
PubChem CID94937335
Molecular FormulaC16H17ClN4O
Molecular Weight316.79 g/mol
Exact Mass316.11
IUPAC Name1-(3-chloro-4-methoxyphenyl)-5-cyclohexyltriazole-4-carbonitrile
SMILESCOc1ccc(-n2nnc(C#N)c2C2CCCCC2)cc1Cl
InChIInChI=1S/C16H17ClN4O/c1-22-15-8-7-12(9-13(15)17)21-16(14(10-18)19-20-21)11-5-3-2-4-6-11/h7-9,11H,2-6H2,1H3
InChIKeyFCTLGDDQZNYAJX-UHFFFAOYSA-N
XLogP3.85
TPSA63.73 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.79
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-(3-chloro-4-methoxyphenyl)-5-cyclohexyltriazole-4-carbonitrile 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-(3-chloro-4-methoxyphenyl)-5-cyclobutyltriazole-4-carbonitrile
CID 82196675
5-cyclopropyl-1-(4-methoxy-3-nitrophenyl)triazole-4-carbonitrile
CID 82197402
methyl 3-(4-cyano-5-cyclohexyltriazol-1-yl)benzoate
CID 94940019
3-(4-cyano-5-cyclohexyltriazol-1-yl)benzoic acid
CID 82197319
5-cyclobutyl-1-(4-pyrrolidin-1-ylphenyl)triazole-4-carbonitrile
CID 82199601
[5-cyclobutyl-1-(3,4-dimethoxyphenyl)triazol-4-yl]methanamine
CID 82199564
5-cyclohexyl-1-(2-ethylphenyl)triazole-4-carbonitrile
CID 82195083
1-(3-chloro-4-fluorophenyl)-5-(oxolan-2-yl)triazole-4-carbonitrile
CID 82195385
1-(4-butoxyphenyl)-5-cyclopropyltriazole-4-carbonitrile
CID 82200464
1-(3,4-dimethoxyphenyl)-5-(trifluoromethyl)triazole-4-carbonitrile
CID 82199546
1-(4-butylphenyl)-5-cyclopropyltriazole-4-carbonitrile
CID 82195929
3-(4-cyano-5-cyclopropyltriazol-1-yl)benzoic acid
CID 82197313

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-methoxyphenyl)-5-cyclohexyltriazole-4-carbonitrile?
The IUPAC name of 1-(3-chloro-4-methoxyphenyl)-5-cyclohexyltriazole-4-carbonitrile (CID 94937335) is 1-(3-chloro-4-methoxyphenyl)-5-cyclohexyltriazole-4-carbonitrile.
What is the SMILES notation for 1-(3-chloro-4-methoxyphenyl)-5-cyclohexyltriazole-4-carbonitrile?
The canonical SMILES for 1-(3-chloro-4-methoxyphenyl)-5-cyclohexyltriazole-4-carbonitrile is COc1ccc(-n2nnc(C#N)c2C2CCCCC2)cc1Cl.
What is the InChIKey of 1-(3-chloro-4-methoxyphenyl)-5-cyclohexyltriazole-4-carbonitrile?
The InChIKey is FCTLGDDQZNYAJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClN4O/c1-22-15-8-7-12(9-13(15)17)21-16(14(10-18)19-20-21)11-5-3-2-4-6-11/h7-9,11H,2-6H2,1H3.
What are the key properties of 1-(3-chloro-4-methoxyphenyl)-5-cyclohexyltriazole-4-carbonitrile?
1-(3-chloro-4-methoxyphenyl)-5-cyclohexyltriazole-4-carbonitrile has a molecular weight of 316.79 g/mol, XLogP of 3.85, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-methoxyphenyl)-5-cyclohexyltriazole-4-carbonitrile is sourced from PubChem (CID 94937335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).