3-(cyclohexylmethylsulfanyl)-4-ethyl-5-phenyl-1,2,4-triazole

C17H23N3S — CID 86058119

IUPAC3-(cyclohexylmethylsulfanyl)-4-ethyl-5-phenyl-1,2,4-triazole
SMILESCCn1c(SCC2CCCCC2)nnc1-c1ccccc1
InChIInChI=1S/C17H23N3S/c1-2-20-16(15-11-7-4-8-12-15)18-19-17(20)21-13-14-9-5-3-6-10-14/h4,7-8,11-12,14H,2-3,5-6,9-10,13H2,1H3
InChIKeyZNQAAHYESSSAST-UHFFFAOYSA-N
MW301.46 g/mol
LogP4.64
Rot. Bonds5

About 3-(cyclohexylmethylsulfanyl)-4-ethyl-5-phenyl-1,2,4-triazole

3-(cyclohexylmethylsulfanyl)-4-ethyl-5-phenyl-1,2,4-triazole (PubChem CID 86058119) has the molecular formula C17H23N3S and a molecular weight of 301.46 g/mol. Its IUPAC name is 3-(cyclohexylmethylsulfanyl)-4-ethyl-5-phenyl-1,2,4-triazole.

Molecular Properties

Compound Name3-(cyclohexylmethylsulfanyl)-4-ethyl-5-phenyl-1,2,4-triazole
PubChem CID86058119
Molecular FormulaC17H23N3S
Molecular Weight301.46 g/mol
Exact Mass301.16
IUPAC Name3-(cyclohexylmethylsulfanyl)-4-ethyl-5-phenyl-1,2,4-triazole
SMILESCCn1c(SCC2CCCCC2)nnc1-c1ccccc1
InChIInChI=1S/C17H23N3S/c1-2-20-16(15-11-7-4-8-12-15)18-19-17(20)21-13-14-9-5-3-6-10-14/h4,7-8,11-12,14H,2-3,5-6,9-10,13H2,1H3
InChIKeyZNQAAHYESSSAST-UHFFFAOYSA-N
XLogP4.64
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.46
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-[5-(cyclohexylmethylsulfanyl)-4-ethyl-1,2,4-triazol-3-yl]pyridine
CID 134040135
3-butylsulfanyl-4-ethyl-5-phenyl-1,2,4-triazole
CID 78812573
N-cyclohexyl-4-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]butanamide
CID 42730712
2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(1S,2R)-2-methylcyclohexyl]acetamide
CID 1130303
1-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 8883020
(1R)-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-phenylethanol
CID 2479408
[5-(cyclopentylmethylsulfanyl)-4-ethyl-1,2,4-triazol-3-yl]methanamine
CID 63313730
4-[5-(cyclohexylmethylsulfanyl)-4-methyl-1,2,4-triazol-3-yl]pyridine
CID 656146
N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 7625659
3-[(2,6-dichlorophenyl)methylsulfanyl]-4-ethyl-5-phenyl-1,2,4-triazole
CID 2036494
N'-acetyl-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetohydrazide
CID 7625313
3-(3-chlorophenyl)-4-ethyl-5-(oxolan-2-ylmethylsulfanyl)-1,2,4-triazole
CID 112777063

Frequently Asked Questions

What is the IUPAC name of 3-(cyclohexylmethylsulfanyl)-4-ethyl-5-phenyl-1,2,4-triazole?
The IUPAC name of 3-(cyclohexylmethylsulfanyl)-4-ethyl-5-phenyl-1,2,4-triazole (CID 86058119) is 3-(cyclohexylmethylsulfanyl)-4-ethyl-5-phenyl-1,2,4-triazole.
What is the SMILES notation for 3-(cyclohexylmethylsulfanyl)-4-ethyl-5-phenyl-1,2,4-triazole?
The canonical SMILES for 3-(cyclohexylmethylsulfanyl)-4-ethyl-5-phenyl-1,2,4-triazole is CCn1c(SCC2CCCCC2)nnc1-c1ccccc1.
What is the InChIKey of 3-(cyclohexylmethylsulfanyl)-4-ethyl-5-phenyl-1,2,4-triazole?
The InChIKey is ZNQAAHYESSSAST-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3S/c1-2-20-16(15-11-7-4-8-12-15)18-19-17(20)21-13-14-9-5-3-6-10-14/h4,7-8,11-12,14H,2-3,5-6,9-10,13H2,1H3.
What are the key properties of 3-(cyclohexylmethylsulfanyl)-4-ethyl-5-phenyl-1,2,4-triazole?
3-(cyclohexylmethylsulfanyl)-4-ethyl-5-phenyl-1,2,4-triazole has a molecular weight of 301.46 g/mol, XLogP of 4.64, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(cyclohexylmethylsulfanyl)-4-ethyl-5-phenyl-1,2,4-triazole is sourced from PubChem (CID 86058119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).