4-cyclohexyl-3-phenyl-1H-1,2,4-triazole-5-thione

C14H17N3S — CID 696377

IUPAC4-cyclohexyl-3-phenyl-1H-1,2,4-triazole-5-thione
SMILESS=c1[nH]nc(-c2ccccc2)n1C1CCCCC1
InChIInChI=1S/C14H17N3S/c18-14-16-15-13(11-7-3-1-4-8-11)17(14)12-9-5-2-6-10-12/h1,3-4,7-8,12H,2,5-6,9-10H2,(H,16,18)
InChIKeyVTLLUDFHDJESNU-UHFFFAOYSA-N
MW259.38 g/mol
LogP4.11
Rot. Bonds2

About 4-cyclohexyl-3-phenyl-1H-1,2,4-triazole-5-thione

4-cyclohexyl-3-phenyl-1H-1,2,4-triazole-5-thione (PubChem CID 696377) has the molecular formula C14H17N3S and a molecular weight of 259.38 g/mol. Its IUPAC name is 4-cyclohexyl-3-phenyl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-cyclohexyl-3-phenyl-1H-1,2,4-triazole-5-thione
PubChem CID696377
Molecular FormulaC14H17N3S
Molecular Weight259.38 g/mol
Exact Mass259.11
IUPAC Name4-cyclohexyl-3-phenyl-1H-1,2,4-triazole-5-thione
SMILESS=c1[nH]nc(-c2ccccc2)n1C1CCCCC1
InChIInChI=1S/C14H17N3S/c18-14-16-15-13(11-7-3-1-4-8-11)17(14)12-9-5-2-6-10-12/h1,3-4,7-8,12H,2,5-6,9-10H2,(H,16,18)
InChIKeyVTLLUDFHDJESNU-UHFFFAOYSA-N
XLogP4.11
TPSA33.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.38
LogP ≤ 54.11
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-phenyl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-cyclohexyl-3-phenyl-1H-1,2,4-triazole-5-thione (CID 696377) is 4-cyclohexyl-3-phenyl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-cyclohexyl-3-phenyl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-cyclohexyl-3-phenyl-1H-1,2,4-triazole-5-thione is S=c1[nH]nc(-c2ccccc2)n1C1CCCCC1.
What is the InChIKey of 4-cyclohexyl-3-phenyl-1H-1,2,4-triazole-5-thione?
The InChIKey is VTLLUDFHDJESNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3S/c18-14-16-15-13(11-7-3-1-4-8-11)17(14)12-9-5-2-6-10-12/h1,3-4,7-8,12H,2,5-6,9-10H2,(H,16,18).
What are the key properties of 4-cyclohexyl-3-phenyl-1H-1,2,4-triazole-5-thione?
4-cyclohexyl-3-phenyl-1H-1,2,4-triazole-5-thione has a molecular weight of 259.38 g/mol, XLogP of 4.11, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclohexyl-3-phenyl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 696377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).