2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-4-ethylcyclohexane-1-carbonitrile

C13H20N4S — CID 55223023

IUPAC2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-4-ethylcyclohexane-1-carbonitrile
SMILESCCC1CCC(C#N)C(Sc2nnc(C)n2C)C1
InChIInChI=1S/C13H20N4S/c1-4-10-5-6-11(8-14)12(7-10)18-13-16-15-9(2)17(13)3/h10-12H,4-7H2,1-3H3
InChIKeyNKOISANMUOJJIO-UHFFFAOYSA-N
MW264.40 g/mol
LogP2.93
Rot. Bonds3

About 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-4-ethylcyclohexane-1-carbonitrile

2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-4-ethylcyclohexane-1-carbonitrile (PubChem CID 55223023) has the molecular formula C13H20N4S and a molecular weight of 264.40 g/mol. Its IUPAC name is 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-4-ethylcyclohexane-1-carbonitrile.

Molecular Properties

Compound Name2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-4-ethylcyclohexane-1-carbonitrile
PubChem CID55223023
Molecular FormulaC13H20N4S
Molecular Weight264.40 g/mol
Exact Mass264.14
IUPAC Name2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-4-ethylcyclohexane-1-carbonitrile
SMILESCCC1CCC(C#N)C(Sc2nnc(C)n2C)C1
InChIInChI=1S/C13H20N4S/c1-4-10-5-6-11(8-14)12(7-10)18-13-16-15-9(2)17(13)3/h10-12H,4-7H2,1-3H3
InChIKeyNKOISANMUOJJIO-UHFFFAOYSA-N
XLogP2.93
TPSA54.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.40
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-4-ethylcyclohexane-1-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

4-ethyl-2-pyrimidin-2-ylsulfanylcyclohexane-1-carbonitrile
CID 43293196
[2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-4-propylcyclohexyl]methanamine
CID 63404646
2-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-4-propylcyclohexane-1-carbonitrile
CID 62884797
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-4-propan-2-ylcyclohexan-1-amine
CID 64625829
4-ethyl-2-(2-methoxyethylsulfanyl)cyclohexane-1-carbonitrile
CID 43446086
2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-4-methylcyclohexane-1-carbonitrile
CID 43293038
2-(cyclopropylamino)-3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]propanenitrile
CID 63465630
4-ethyl-2-(4-methylpyrazol-1-yl)cyclohexane-1-carbonitrile
CID 60872140
4-(2-methylbutan-2-yl)-2-(1-methylimidazol-2-yl)sulfanylcyclohexane-1-carbonitrile
CID 43292981
4-methyl-2-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanyl]cyclohexane-1-carbonitrile
CID 107785929
2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-4-phenylcyclohexane-1-carbonitrile
CID 43293128
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]propanenitrile
CID 60626148

Frequently Asked Questions

What is the IUPAC name of 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-4-ethylcyclohexane-1-carbonitrile?
The IUPAC name of 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-4-ethylcyclohexane-1-carbonitrile (CID 55223023) is 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-4-ethylcyclohexane-1-carbonitrile.
What is the SMILES notation for 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-4-ethylcyclohexane-1-carbonitrile?
The canonical SMILES for 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-4-ethylcyclohexane-1-carbonitrile is CCC1CCC(C#N)C(Sc2nnc(C)n2C)C1.
What is the InChIKey of 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-4-ethylcyclohexane-1-carbonitrile?
The InChIKey is NKOISANMUOJJIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4S/c1-4-10-5-6-11(8-14)12(7-10)18-13-16-15-9(2)17(13)3/h10-12H,4-7H2,1-3H3.
What are the key properties of 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-4-ethylcyclohexane-1-carbonitrile?
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-4-ethylcyclohexane-1-carbonitrile has a molecular weight of 264.40 g/mol, XLogP of 2.93, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-4-ethylcyclohexane-1-carbonitrile is sourced from PubChem (CID 55223023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).