4-[(5-cyclohexyl-4-ethyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzonitrile

C18H22N4S — CID 955330

IUPAC4-[(5-cyclohexyl-4-ethyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzonitrile
SMILESCCn1c(SCc2ccc(C#N)cc2)nnc1C1CCCCC1
InChIInChI=1S/C18H22N4S/c1-2-22-17(16-6-4-3-5-7-16)20-21-18(22)23-13-15-10-8-14(12-19)9-11-15/h8-11,16H,2-7,13H2,1H3
InChIKeyBGIFELVZEHFGGG-UHFFFAOYSA-N
MW326.47 g/mol
LogP4.51
Rot. Bonds5

About 4-[(5-cyclohexyl-4-ethyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzonitrile

4-[(5-cyclohexyl-4-ethyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzonitrile (PubChem CID 955330) has the molecular formula C18H22N4S and a molecular weight of 326.47 g/mol. Its IUPAC name is 4-[(5-cyclohexyl-4-ethyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzonitrile.

Molecular Properties

Compound Name4-[(5-cyclohexyl-4-ethyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzonitrile
PubChem CID955330
Molecular FormulaC18H22N4S
Molecular Weight326.47 g/mol
Exact Mass326.16
IUPAC Name4-[(5-cyclohexyl-4-ethyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzonitrile
SMILESCCn1c(SCc2ccc(C#N)cc2)nnc1C1CCCCC1
InChIInChI=1S/C18H22N4S/c1-2-22-17(16-6-4-3-5-7-16)20-21-18(22)23-13-15-10-8-14(12-19)9-11-15/h8-11,16H,2-7,13H2,1H3
InChIKeyBGIFELVZEHFGGG-UHFFFAOYSA-N
XLogP4.51
TPSA54.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.47
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 4-[(5-cyclohexyl-4-ethyl-1,2,4-triazol-3-yl)sulfanylmethyl]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-[(5-cyclohexyl-4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzonitrile
CID 955138
3-cyclopentyl-4-ethyl-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazole
CID 17303220
4-[(4-methyl-5-pyrrolidin-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]benzonitrile
CID 23911662
4-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile
CID 3881019
3-cyclohexyl-4-ethyl-5-[2-(4-methylphenoxy)ethylsulfanyl]-1,2,4-triazole
CID 21373909
2-[(5-cyclohexyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetate
CID 7907956
3-[2-(4-chlorophenoxy)ethylsulfanyl]-5-cyclohexyl-4-ethyl-1,2,4-triazole
CID 21373916
2-(2-chlorophenyl)-4-[(5-cyclohexyl-4-ethyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazole
CID 17303308
2-cycloheptyl-1-ethylbenzimidazole-5-carbonitrile
CID 65040296
5-[(5-cyclohexyl-4-ethyl-1,2,4-triazol-3-yl)sulfanylmethyl]-3-thiophen-2-yl-1,2,4-oxadiazole
CID 21380879
4-[(1-cyclohexyl-5,6-dihydro-4H-pyrimidin-2-yl)sulfanylmethyl]benzonitrile
CID 2806828
N-cyclohexyl-2-[(5-cyclohexyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 1147238

Frequently Asked Questions

What is the IUPAC name of 4-[(5-cyclohexyl-4-ethyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzonitrile?
The IUPAC name of 4-[(5-cyclohexyl-4-ethyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzonitrile (CID 955330) is 4-[(5-cyclohexyl-4-ethyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzonitrile.
What is the SMILES notation for 4-[(5-cyclohexyl-4-ethyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzonitrile?
The canonical SMILES for 4-[(5-cyclohexyl-4-ethyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzonitrile is CCn1c(SCc2ccc(C#N)cc2)nnc1C1CCCCC1.
What is the InChIKey of 4-[(5-cyclohexyl-4-ethyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzonitrile?
The InChIKey is BGIFELVZEHFGGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4S/c1-2-22-17(16-6-4-3-5-7-16)20-21-18(22)23-13-15-10-8-14(12-19)9-11-15/h8-11,16H,2-7,13H2,1H3.
What are the key properties of 4-[(5-cyclohexyl-4-ethyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzonitrile?
4-[(5-cyclohexyl-4-ethyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzonitrile has a molecular weight of 326.47 g/mol, XLogP of 4.51, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-cyclohexyl-4-ethyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzonitrile is sourced from PubChem (CID 955330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).