4-(4-chlorophenyl)-3-(2-cyclohexylethyl)-1H-1,2,4-triazole-5-thione

C16H20ClN3S — CID 57402360

IUPAC4-(4-chlorophenyl)-3-(2-cyclohexylethyl)-1H-1,2,4-triazole-5-thione
SMILESS=c1[nH]nc(CCC2CCCCC2)n1-c1ccc(Cl)cc1
InChIInChI=1S/C16H20ClN3S/c17-13-7-9-14(10-8-13)20-15(18-19-16(20)21)11-6-12-4-2-1-3-5-12/h7-10,12H,1-6,11H2,(H,19,21)
InChIKeyCVYNPOYYRVSQFB-UHFFFAOYSA-N
MW321.88 g/mol
LogP5.10
Rot. Bonds4

About 4-(4-chlorophenyl)-3-(2-cyclohexylethyl)-1H-1,2,4-triazole-5-thione

4-(4-chlorophenyl)-3-(2-cyclohexylethyl)-1H-1,2,4-triazole-5-thione (PubChem CID 57402360) has the molecular formula C16H20ClN3S and a molecular weight of 321.88 g/mol. Its IUPAC name is 4-(4-chlorophenyl)-3-(2-cyclohexylethyl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-(4-chlorophenyl)-3-(2-cyclohexylethyl)-1H-1,2,4-triazole-5-thione
PubChem CID57402360
Molecular FormulaC16H20ClN3S
Molecular Weight321.88 g/mol
Exact Mass321.11
IUPAC Name4-(4-chlorophenyl)-3-(2-cyclohexylethyl)-1H-1,2,4-triazole-5-thione
SMILESS=c1[nH]nc(CCC2CCCCC2)n1-c1ccc(Cl)cc1
InChIInChI=1S/C16H20ClN3S/c17-13-7-9-14(10-8-13)20-15(18-19-16(20)21)11-6-12-4-2-1-3-5-12/h7-10,12H,1-6,11H2,(H,19,21)
InChIKeyCVYNPOYYRVSQFB-UHFFFAOYSA-N
XLogP5.10
TPSA33.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500321.88
LogP ≤ 55.10
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-(4-chlorophenyl)-3-(2-cyclohexylethyl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-(4-chlorophenyl)-3-(2-cyclohexylethyl)-1H-1,2,4-triazole-5-thione (CID 57402360) is 4-(4-chlorophenyl)-3-(2-cyclohexylethyl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-(4-chlorophenyl)-3-(2-cyclohexylethyl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-(4-chlorophenyl)-3-(2-cyclohexylethyl)-1H-1,2,4-triazole-5-thione is S=c1[nH]nc(CCC2CCCCC2)n1-c1ccc(Cl)cc1.
What is the InChIKey of 4-(4-chlorophenyl)-3-(2-cyclohexylethyl)-1H-1,2,4-triazole-5-thione?
The InChIKey is CVYNPOYYRVSQFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20ClN3S/c17-13-7-9-14(10-8-13)20-15(18-19-16(20)21)11-6-12-4-2-1-3-5-12/h7-10,12H,1-6,11H2,(H,19,21).
What are the key properties of 4-(4-chlorophenyl)-3-(2-cyclohexylethyl)-1H-1,2,4-triazole-5-thione?
4-(4-chlorophenyl)-3-(2-cyclohexylethyl)-1H-1,2,4-triazole-5-thione has a molecular weight of 321.88 g/mol, XLogP of 5.10, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorophenyl)-3-(2-cyclohexylethyl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 57402360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).