4-(4-chlorophenyl)-3-[(3,4-dimethoxyphenyl)methyl]-1H-1,2,4-triazole-5-thione

C17H16ClN3O2S — CID 2732211

IUPAC4-(4-chlorophenyl)-3-[(3,4-dimethoxyphenyl)methyl]-1H-1,2,4-triazole-5-thione
SMILESCOc1ccc(Cc2n[nH]c(=S)n2-c2ccc(Cl)cc2)cc1OC
InChIInChI=1S/C17H16ClN3O2S/c1-22-14-8-3-11(9-15(14)23-2)10-16-19-20-17(24)21(16)13-6-4-12(18)5-7-13/h3-9H,10H2,1-2H3,(H,20,24)
InChIKeyMQBVJZXKTNTKTJ-UHFFFAOYSA-N
MW361.85 g/mol
LogP4.19
Rot. Bonds5

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

4-(4-chlorophenyl)-3-[(3,4-dimethoxyphenyl)methyl]-1H-1,2,4-triazole-5-thione (PubChem CID 2732211) has the molecular formula C17H16ClN3O2S and a molecular weight of 361.85 g/mol. Its IUPAC name is 4-(4-chlorophenyl)-3-[(3,4-dimethoxyphenyl)methyl]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-(4-chlorophenyl)-3-[(3,4-dimethoxyphenyl)methyl]-1H-1,2,4-triazole-5-thione
PubChem CID2732211
Molecular FormulaC17H16ClN3O2S
Molecular Weight361.85 g/mol
Exact Mass361.07
IUPAC Name4-(4-chlorophenyl)-3-[(3,4-dimethoxyphenyl)methyl]-1H-1,2,4-triazole-5-thione
SMILESCOc1ccc(Cc2n[nH]c(=S)n2-c2ccc(Cl)cc2)cc1OC
InChIInChI=1S/C17H16ClN3O2S/c1-22-14-8-3-11(9-15(14)23-2)10-16-19-20-17(24)21(16)13-6-4-12(18)5-7-13/h3-9H,10H2,1-2H3,(H,20,24)
InChIKeyMQBVJZXKTNTKTJ-UHFFFAOYSA-N
XLogP4.19
TPSA52.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.85
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-(4-chlorophenyl)-3-[(3,4-dimethoxyphenyl)methyl]-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-(4-chlorophenyl)-3-[(3,4-dimethoxyphenyl)methyl]-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-(4-chlorophenyl)-3-[(3,4-dimethoxyphenyl)methyl]-1H-1,2,4-triazole-5-thione (CID 2732211) is 4-(4-chlorophenyl)-3-[(3,4-dimethoxyphenyl)methyl]-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-(4-chlorophenyl)-3-[(3,4-dimethoxyphenyl)methyl]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-(4-chlorophenyl)-3-[(3,4-dimethoxyphenyl)methyl]-1H-1,2,4-triazole-5-thione is COc1ccc(Cc2n[nH]c(=S)n2-c2ccc(Cl)cc2)cc1OC.
What is the InChIKey of 4-(4-chlorophenyl)-3-[(3,4-dimethoxyphenyl)methyl]-1H-1,2,4-triazole-5-thione?
The InChIKey is MQBVJZXKTNTKTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClN3O2S/c1-22-14-8-3-11(9-15(14)23-2)10-16-19-20-17(24)21(16)13-6-4-12(18)5-7-13/h3-9H,10H2,1-2H3,(H,20,24).
What are the key properties of 4-(4-chlorophenyl)-3-[(3,4-dimethoxyphenyl)methyl]-1H-1,2,4-triazole-5-thione?
4-(4-chlorophenyl)-3-[(3,4-dimethoxyphenyl)methyl]-1H-1,2,4-triazole-5-thione has a molecular weight of 361.85 g/mol, XLogP of 4.19, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorophenyl)-3-[(3,4-dimethoxyphenyl)methyl]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 2732211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).