4-cyclohexyl-3-(2-methylphenyl)-1H-1,2,4-triazole-5-thione

C15H19N3S — CID 696384

IUPAC4-cyclohexyl-3-(2-methylphenyl)-1H-1,2,4-triazole-5-thione
SMILESCc1ccccc1-c1n[nH]c(=S)n1C1CCCCC1
InChIInChI=1S/C15H19N3S/c1-11-7-5-6-10-13(11)14-16-17-15(19)18(14)12-8-3-2-4-9-12/h5-7,10,12H,2-4,8-9H2,1H3,(H,17,19)
InChIKeyGPNAWSRBDFQIOA-UHFFFAOYSA-N
MW273.40 g/mol
LogP4.42
Rot. Bonds2

About 4-cyclohexyl-3-(2-methylphenyl)-1H-1,2,4-triazole-5-thione

4-cyclohexyl-3-(2-methylphenyl)-1H-1,2,4-triazole-5-thione (PubChem CID 696384) has the molecular formula C15H19N3S and a molecular weight of 273.40 g/mol. Its IUPAC name is 4-cyclohexyl-3-(2-methylphenyl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-cyclohexyl-3-(2-methylphenyl)-1H-1,2,4-triazole-5-thione
PubChem CID696384
Molecular FormulaC15H19N3S
Molecular Weight273.40 g/mol
Exact Mass273.13
IUPAC Name4-cyclohexyl-3-(2-methylphenyl)-1H-1,2,4-triazole-5-thione
SMILESCc1ccccc1-c1n[nH]c(=S)n1C1CCCCC1
InChIInChI=1S/C15H19N3S/c1-11-7-5-6-10-13(11)14-16-17-15(19)18(14)12-8-3-2-4-9-12/h5-7,10,12H,2-4,8-9H2,1H3,(H,17,19)
InChIKeyGPNAWSRBDFQIOA-UHFFFAOYSA-N
XLogP4.42
TPSA33.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.40
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-cyclohexyl-3-(2-methylphenyl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-cyclohexyl-3-(2-methylphenyl)-1H-1,2,4-triazole-5-thione (CID 696384) is 4-cyclohexyl-3-(2-methylphenyl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-cyclohexyl-3-(2-methylphenyl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-cyclohexyl-3-(2-methylphenyl)-1H-1,2,4-triazole-5-thione is Cc1ccccc1-c1n[nH]c(=S)n1C1CCCCC1.
What is the InChIKey of 4-cyclohexyl-3-(2-methylphenyl)-1H-1,2,4-triazole-5-thione?
The InChIKey is GPNAWSRBDFQIOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3S/c1-11-7-5-6-10-13(11)14-16-17-15(19)18(14)12-8-3-2-4-9-12/h5-7,10,12H,2-4,8-9H2,1H3,(H,17,19).
What are the key properties of 4-cyclohexyl-3-(2-methylphenyl)-1H-1,2,4-triazole-5-thione?
4-cyclohexyl-3-(2-methylphenyl)-1H-1,2,4-triazole-5-thione has a molecular weight of 273.40 g/mol, XLogP of 4.42, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclohexyl-3-(2-methylphenyl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 696384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).