4-[(E)-(4-chlorophenyl)methylideneamino]-3-cyclohexyl-1H-1,2,4-triazole-5-thione

C15H17ClN4S — CID 6859106

IUPAC4-[(E)-(4-chlorophenyl)methylideneamino]-3-cyclohexyl-1H-1,2,4-triazole-5-thione
SMILESS=c1[nH]nc(C2CCCCC2)n1/N=C/c1ccc(Cl)cc1
InChIInChI=1S/C15H17ClN4S/c16-13-8-6-11(7-9-13)10-17-20-14(18-19-15(20)21)12-4-2-1-3-5-12/h6-10,12H,1-5H2,(H,19,21)/b17-10+
InChIKeyHUCLVAVFELXLDO-LICLKQGHSA-N
MW320.85 g/mol
LogP4.52
Rot. Bonds3

About 4-[(E)-(4-chlorophenyl)methylideneamino]-3-cyclohexyl-1H-1,2,4-triazole-5-thione

4-[(E)-(4-chlorophenyl)methylideneamino]-3-cyclohexyl-1H-1,2,4-triazole-5-thione (PubChem CID 6859106) has the molecular formula C15H17ClN4S and a molecular weight of 320.85 g/mol. Its IUPAC name is 4-[(E)-(4-chlorophenyl)methylideneamino]-3-cyclohexyl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-[(E)-(4-chlorophenyl)methylideneamino]-3-cyclohexyl-1H-1,2,4-triazole-5-thione
PubChem CID6859106
Molecular FormulaC15H17ClN4S
Molecular Weight320.85 g/mol
Exact Mass320.09
IUPAC Name4-[(E)-(4-chlorophenyl)methylideneamino]-3-cyclohexyl-1H-1,2,4-triazole-5-thione
SMILESS=c1[nH]nc(C2CCCCC2)n1/N=C/c1ccc(Cl)cc1
InChIInChI=1S/C15H17ClN4S/c16-13-8-6-11(7-9-13)10-17-20-14(18-19-15(20)21)12-4-2-1-3-5-12/h6-10,12H,1-5H2,(H,19,21)/b17-10+
InChIKeyHUCLVAVFELXLDO-LICLKQGHSA-N
XLogP4.52
TPSA45.97 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.85
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 4-[(E)-(4-chlorophenyl)methylideneamino]-3-cyclohexyl-1H-1,2,4-triazole-5-thione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-(4-chlorophenyl)methylideneamino]-3-cyclohexyl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-[(E)-(4-chlorophenyl)methylideneamino]-3-cyclohexyl-1H-1,2,4-triazole-5-thione (CID 6859106) is 4-[(E)-(4-chlorophenyl)methylideneamino]-3-cyclohexyl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-[(E)-(4-chlorophenyl)methylideneamino]-3-cyclohexyl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-[(E)-(4-chlorophenyl)methylideneamino]-3-cyclohexyl-1H-1,2,4-triazole-5-thione is S=c1[nH]nc(C2CCCCC2)n1/N=C/c1ccc(Cl)cc1.
What is the InChIKey of 4-[(E)-(4-chlorophenyl)methylideneamino]-3-cyclohexyl-1H-1,2,4-triazole-5-thione?
The InChIKey is HUCLVAVFELXLDO-LICLKQGHSA-N. The full InChI is InChI=1S/C15H17ClN4S/c16-13-8-6-11(7-9-13)10-17-20-14(18-19-15(20)21)12-4-2-1-3-5-12/h6-10,12H,1-5H2,(H,19,21)/b17-10+.
What are the key properties of 4-[(E)-(4-chlorophenyl)methylideneamino]-3-cyclohexyl-1H-1,2,4-triazole-5-thione?
4-[(E)-(4-chlorophenyl)methylideneamino]-3-cyclohexyl-1H-1,2,4-triazole-5-thione has a molecular weight of 320.85 g/mol, XLogP of 4.52, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-(4-chlorophenyl)methylideneamino]-3-cyclohexyl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 6859106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).