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

C14H9Cl2N3S — CID 789064

IUPAC3,4-bis(4-chlorophenyl)-1H-1,2,4-triazole-5-thione
SMILESS=c1[nH]nc(-c2ccc(Cl)cc2)n1-c1ccc(Cl)cc1
InChIInChI=1S/C14H9Cl2N3S/c15-10-3-1-9(2-4-10)13-17-18-14(20)19(13)12-7-5-11(16)6-8-12/h1-8H,(H,18,20)
InChIKeySRHQEOHMRBILGI-UHFFFAOYSA-N
MW322.22 g/mol
LogP4.90
Rot. Bonds2

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

3,4-bis(4-chlorophenyl)-1H-1,2,4-triazole-5-thione (PubChem CID 789064) has the molecular formula C14H9Cl2N3S and a molecular weight of 322.22 g/mol. Its IUPAC name is 3,4-bis(4-chlorophenyl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3,4-bis(4-chlorophenyl)-1H-1,2,4-triazole-5-thione
PubChem CID789064
Molecular FormulaC14H9Cl2N3S
Molecular Weight322.22 g/mol
Exact Mass320.99
IUPAC Name3,4-bis(4-chlorophenyl)-1H-1,2,4-triazole-5-thione
SMILESS=c1[nH]nc(-c2ccc(Cl)cc2)n1-c1ccc(Cl)cc1
InChIInChI=1S/C14H9Cl2N3S/c15-10-3-1-9(2-4-10)13-17-18-14(20)19(13)12-7-5-11(16)6-8-12/h1-8H,(H,18,20)
InChIKeySRHQEOHMRBILGI-UHFFFAOYSA-N
XLogP4.90
TPSA33.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.22
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3,4-bis(4-chlorophenyl)-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-bis(4-chlorophenyl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3,4-bis(4-chlorophenyl)-1H-1,2,4-triazole-5-thione (CID 789064) is 3,4-bis(4-chlorophenyl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3,4-bis(4-chlorophenyl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3,4-bis(4-chlorophenyl)-1H-1,2,4-triazole-5-thione is S=c1[nH]nc(-c2ccc(Cl)cc2)n1-c1ccc(Cl)cc1.
What is the InChIKey of 3,4-bis(4-chlorophenyl)-1H-1,2,4-triazole-5-thione?
The InChIKey is SRHQEOHMRBILGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9Cl2N3S/c15-10-3-1-9(2-4-10)13-17-18-14(20)19(13)12-7-5-11(16)6-8-12/h1-8H,(H,18,20).
What are the key properties of 3,4-bis(4-chlorophenyl)-1H-1,2,4-triazole-5-thione?
3,4-bis(4-chlorophenyl)-1H-1,2,4-triazole-5-thione has a molecular weight of 322.22 g/mol, XLogP of 4.90, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-bis(4-chlorophenyl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 789064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).