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

C15H19N3OS — CID 696380

IUPAC4-cyclohexyl-3-(4-methoxyphenyl)-1H-1,2,4-triazole-5-thione
SMILESCOc1ccc(-c2n[nH]c(=S)n2C2CCCCC2)cc1
InChIInChI=1S/C15H19N3OS/c1-19-13-9-7-11(8-10-13)14-16-17-15(20)18(14)12-5-3-2-4-6-12/h7-10,12H,2-6H2,1H3,(H,17,20)
InChIKeyNSAJUYMRPAVLGA-UHFFFAOYSA-N
MW289.40 g/mol
LogP4.12
Rot. Bonds3

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

4-cyclohexyl-3-(4-methoxyphenyl)-1H-1,2,4-triazole-5-thione (PubChem CID 696380) has the molecular formula C15H19N3OS and a molecular weight of 289.40 g/mol. Its IUPAC name is 4-cyclohexyl-3-(4-methoxyphenyl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-cyclohexyl-3-(4-methoxyphenyl)-1H-1,2,4-triazole-5-thione
PubChem CID696380
Molecular FormulaC15H19N3OS
Molecular Weight289.40 g/mol
Exact Mass289.12
IUPAC Name4-cyclohexyl-3-(4-methoxyphenyl)-1H-1,2,4-triazole-5-thione
SMILESCOc1ccc(-c2n[nH]c(=S)n2C2CCCCC2)cc1
InChIInChI=1S/C15H19N3OS/c1-19-13-9-7-11(8-10-13)14-16-17-15(20)18(14)12-5-3-2-4-6-12/h7-10,12H,2-6H2,1H3,(H,17,20)
InChIKeyNSAJUYMRPAVLGA-UHFFFAOYSA-N
XLogP4.12
TPSA42.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.40
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-(4-methoxyphenyl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-cyclohexyl-3-(4-methoxyphenyl)-1H-1,2,4-triazole-5-thione (CID 696380) is 4-cyclohexyl-3-(4-methoxyphenyl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-cyclohexyl-3-(4-methoxyphenyl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-cyclohexyl-3-(4-methoxyphenyl)-1H-1,2,4-triazole-5-thione is COc1ccc(-c2n[nH]c(=S)n2C2CCCCC2)cc1.
What is the InChIKey of 4-cyclohexyl-3-(4-methoxyphenyl)-1H-1,2,4-triazole-5-thione?
The InChIKey is NSAJUYMRPAVLGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3OS/c1-19-13-9-7-11(8-10-13)14-16-17-15(20)18(14)12-5-3-2-4-6-12/h7-10,12H,2-6H2,1H3,(H,17,20).
What are the key properties of 4-cyclohexyl-3-(4-methoxyphenyl)-1H-1,2,4-triazole-5-thione?
4-cyclohexyl-3-(4-methoxyphenyl)-1H-1,2,4-triazole-5-thione has a molecular weight of 289.40 g/mol, XLogP of 4.12, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclohexyl-3-(4-methoxyphenyl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 696380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).