4-[5-(cyclohexylmethylsulfanyl)-4-ethyl-1,2,4-triazol-3-yl]pyridine

C16H22N4S — CID 134040135

IUPAC4-[5-(cyclohexylmethylsulfanyl)-4-ethyl-1,2,4-triazol-3-yl]pyridine
SMILESCCn1c(SCC2CCCCC2)nnc1-c1ccncc1
InChIInChI=1S/C16H22N4S/c1-2-20-15(14-8-10-17-11-9-14)18-19-16(20)21-12-13-6-4-3-5-7-13/h8-11,13H,2-7,12H2,1H3
InChIKeyCDXCISJODISNEV-UHFFFAOYSA-N
MW302.45 g/mol
LogP4.03
Rot. Bonds5

About 4-[5-(cyclohexylmethylsulfanyl)-4-ethyl-1,2,4-triazol-3-yl]pyridine

4-[5-(cyclohexylmethylsulfanyl)-4-ethyl-1,2,4-triazol-3-yl]pyridine (PubChem CID 134040135) has the molecular formula C16H22N4S and a molecular weight of 302.45 g/mol. Its IUPAC name is 4-[5-(cyclohexylmethylsulfanyl)-4-ethyl-1,2,4-triazol-3-yl]pyridine.

Molecular Properties

Compound Name4-[5-(cyclohexylmethylsulfanyl)-4-ethyl-1,2,4-triazol-3-yl]pyridine
PubChem CID134040135
Molecular FormulaC16H22N4S
Molecular Weight302.45 g/mol
Exact Mass302.16
IUPAC Name4-[5-(cyclohexylmethylsulfanyl)-4-ethyl-1,2,4-triazol-3-yl]pyridine
SMILESCCn1c(SCC2CCCCC2)nnc1-c1ccncc1
InChIInChI=1S/C16H22N4S/c1-2-20-15(14-8-10-17-11-9-14)18-19-16(20)21-12-13-6-4-3-5-7-13/h8-11,13H,2-7,12H2,1H3
InChIKeyCDXCISJODISNEV-UHFFFAOYSA-N
XLogP4.03
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.45
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-(cyclohexylmethylsulfanyl)-4-ethyl-5-phenyl-1,2,4-triazole
CID 86058119
4-[5-(cyclohexylmethylsulfanyl)-4-methyl-1,2,4-triazol-3-yl]pyridine
CID 656146
N-cyclohexyl-2-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 977718
N-(cyclohexylcarbamoyl)-2-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 7298905
(2S)-N-(cyclohexylmethyl)-2-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 7239979
methyl 2-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetate
CID 3149078
N-[(1S)-1-cyclopropylethyl]-2-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 8883706
[5-(cyclopentylmethylsulfanyl)-4-ethyl-1,2,4-triazol-3-yl]methanamine
CID 63313730
4-[5-[(3,4-dimethylphenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]pyridine
CID 936676
4-(5-benzhydrylsulfanyl-4-ethyl-1,2,4-triazol-3-yl)pyridine
CID 55357059
4-[5-[(2-bromophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]pyridine
CID 51173024
4-[5-[(3,4-dichlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]pyridine
CID 21371512

Frequently Asked Questions

What is the IUPAC name of 4-[5-(cyclohexylmethylsulfanyl)-4-ethyl-1,2,4-triazol-3-yl]pyridine?
The IUPAC name of 4-[5-(cyclohexylmethylsulfanyl)-4-ethyl-1,2,4-triazol-3-yl]pyridine (CID 134040135) is 4-[5-(cyclohexylmethylsulfanyl)-4-ethyl-1,2,4-triazol-3-yl]pyridine.
What is the SMILES notation for 4-[5-(cyclohexylmethylsulfanyl)-4-ethyl-1,2,4-triazol-3-yl]pyridine?
The canonical SMILES for 4-[5-(cyclohexylmethylsulfanyl)-4-ethyl-1,2,4-triazol-3-yl]pyridine is CCn1c(SCC2CCCCC2)nnc1-c1ccncc1.
What is the InChIKey of 4-[5-(cyclohexylmethylsulfanyl)-4-ethyl-1,2,4-triazol-3-yl]pyridine?
The InChIKey is CDXCISJODISNEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4S/c1-2-20-15(14-8-10-17-11-9-14)18-19-16(20)21-12-13-6-4-3-5-7-13/h8-11,13H,2-7,12H2,1H3.
What are the key properties of 4-[5-(cyclohexylmethylsulfanyl)-4-ethyl-1,2,4-triazol-3-yl]pyridine?
4-[5-(cyclohexylmethylsulfanyl)-4-ethyl-1,2,4-triazol-3-yl]pyridine has a molecular weight of 302.45 g/mol, XLogP of 4.03, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(cyclohexylmethylsulfanyl)-4-ethyl-1,2,4-triazol-3-yl]pyridine is sourced from PubChem (CID 134040135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).