4-cyclohexyl-3-methylsulfanyl-1,2,4-triazole

C9H15N3S — CID 140529348

IUPAC4-cyclohexyl-3-methylsulfanyl-1,2,4-triazole
SMILESCSc1nncn1C1CCCCC1
InChIInChI=1S/C9H15N3S/c1-13-9-11-10-7-12(9)8-5-3-2-4-6-8/h7-8H,2-6H2,1H3
InChIKeyJSFXPUXMADIRBM-UHFFFAOYSA-N
MW197.31 g/mol
LogP2.51
Rot. Bonds2

About 4-cyclohexyl-3-methylsulfanyl-1,2,4-triazole

4-cyclohexyl-3-methylsulfanyl-1,2,4-triazole (PubChem CID 140529348) has the molecular formula C9H15N3S and a molecular weight of 197.31 g/mol. Its IUPAC name is 4-cyclohexyl-3-methylsulfanyl-1,2,4-triazole.

Molecular Properties

Compound Name4-cyclohexyl-3-methylsulfanyl-1,2,4-triazole
PubChem CID140529348
Molecular FormulaC9H15N3S
Molecular Weight197.31 g/mol
Exact Mass197.10
IUPAC Name4-cyclohexyl-3-methylsulfanyl-1,2,4-triazole
SMILESCSc1nncn1C1CCCCC1
InChIInChI=1S/C9H15N3S/c1-13-9-11-10-7-12(9)8-5-3-2-4-6-8/h7-8H,2-6H2,1H3
InChIKeyJSFXPUXMADIRBM-UHFFFAOYSA-N
XLogP2.51
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.31
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-cyclohexyl-3-methylsulfanyl-1,2,4-triazole?
The IUPAC name of 4-cyclohexyl-3-methylsulfanyl-1,2,4-triazole (CID 140529348) is 4-cyclohexyl-3-methylsulfanyl-1,2,4-triazole.
What is the SMILES notation for 4-cyclohexyl-3-methylsulfanyl-1,2,4-triazole?
The canonical SMILES for 4-cyclohexyl-3-methylsulfanyl-1,2,4-triazole is CSc1nncn1C1CCCCC1.
What is the InChIKey of 4-cyclohexyl-3-methylsulfanyl-1,2,4-triazole?
The InChIKey is JSFXPUXMADIRBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N3S/c1-13-9-11-10-7-12(9)8-5-3-2-4-6-8/h7-8H,2-6H2,1H3.
What are the key properties of 4-cyclohexyl-3-methylsulfanyl-1,2,4-triazole?
4-cyclohexyl-3-methylsulfanyl-1,2,4-triazole has a molecular weight of 197.31 g/mol, XLogP of 2.51, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclohexyl-3-methylsulfanyl-1,2,4-triazole is sourced from PubChem (CID 140529348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).