3-[(4-chlorophenoxy)methyl]-4-cyclohexyl-1H-1,2,4-triazole-5-thione

C15H18ClN3OS — CID 764372

IUPAC3-[(4-chlorophenoxy)methyl]-4-cyclohexyl-1H-1,2,4-triazole-5-thione
SMILESS=c1[nH]nc(COc2ccc(Cl)cc2)n1C1CCCCC1
InChIInChI=1S/C15H18ClN3OS/c16-11-6-8-13(9-7-11)20-10-14-17-18-15(21)19(14)12-4-2-1-3-5-12/h6-9,12H,1-5,10H2,(H,18,21)
InChIKeyCENBNVWUXGWPJQ-UHFFFAOYSA-N
MW323.85 g/mol
LogP4.68
Rot. Bonds4

About 3-[(4-chlorophenoxy)methyl]-4-cyclohexyl-1H-1,2,4-triazole-5-thione

3-[(4-chlorophenoxy)methyl]-4-cyclohexyl-1H-1,2,4-triazole-5-thione (PubChem CID 764372) has the molecular formula C15H18ClN3OS and a molecular weight of 323.85 g/mol. Its IUPAC name is 3-[(4-chlorophenoxy)methyl]-4-cyclohexyl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-[(4-chlorophenoxy)methyl]-4-cyclohexyl-1H-1,2,4-triazole-5-thione
PubChem CID764372
Molecular FormulaC15H18ClN3OS
Molecular Weight323.85 g/mol
Exact Mass323.09
IUPAC Name3-[(4-chlorophenoxy)methyl]-4-cyclohexyl-1H-1,2,4-triazole-5-thione
SMILESS=c1[nH]nc(COc2ccc(Cl)cc2)n1C1CCCCC1
InChIInChI=1S/C15H18ClN3OS/c16-11-6-8-13(9-7-11)20-10-14-17-18-15(21)19(14)12-4-2-1-3-5-12/h6-9,12H,1-5,10H2,(H,18,21)
InChIKeyCENBNVWUXGWPJQ-UHFFFAOYSA-N
XLogP4.68
TPSA42.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.85
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-[(4-chlorophenoxy)methyl]-4-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 3-[(4-chlorophenoxy)methyl]-4-cyclohexyl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-[(4-chlorophenoxy)methyl]-4-cyclohexyl-1H-1,2,4-triazole-5-thione (CID 764372) is 3-[(4-chlorophenoxy)methyl]-4-cyclohexyl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-[(4-chlorophenoxy)methyl]-4-cyclohexyl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-[(4-chlorophenoxy)methyl]-4-cyclohexyl-1H-1,2,4-triazole-5-thione is S=c1[nH]nc(COc2ccc(Cl)cc2)n1C1CCCCC1.
What is the InChIKey of 3-[(4-chlorophenoxy)methyl]-4-cyclohexyl-1H-1,2,4-triazole-5-thione?
The InChIKey is CENBNVWUXGWPJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18ClN3OS/c16-11-6-8-13(9-7-11)20-10-14-17-18-15(21)19(14)12-4-2-1-3-5-12/h6-9,12H,1-5,10H2,(H,18,21).
What are the key properties of 3-[(4-chlorophenoxy)methyl]-4-cyclohexyl-1H-1,2,4-triazole-5-thione?
3-[(4-chlorophenoxy)methyl]-4-cyclohexyl-1H-1,2,4-triazole-5-thione has a molecular weight of 323.85 g/mol, XLogP of 4.68, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-chlorophenoxy)methyl]-4-cyclohexyl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 764372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).