4-(2-chloro-6-fluorophenyl)-1H-1,2,4-triazole-5-thione

C8H5ClFN3S — CID 70605946

IUPAC4-(2-chloro-6-fluorophenyl)-1H-1,2,4-triazole-5-thione
SMILESFc1cccc(Cl)c1-n1cn[nH]c1=S
InChIInChI=1S/C8H5ClFN3S/c9-5-2-1-3-6(10)7(5)13-4-11-12-8(13)14/h1-4H,(H,12,14)
InChIKeyZNXUTDFPNOPALK-UHFFFAOYSA-N
MW229.67 g/mol
LogP2.72
Rot. Bonds1

About 4-(2-chloro-6-fluorophenyl)-1H-1,2,4-triazole-5-thione

4-(2-chloro-6-fluorophenyl)-1H-1,2,4-triazole-5-thione (PubChem CID 70605946) has the molecular formula C8H5ClFN3S and a molecular weight of 229.67 g/mol. Its IUPAC name is 4-(2-chloro-6-fluorophenyl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-(2-chloro-6-fluorophenyl)-1H-1,2,4-triazole-5-thione
PubChem CID70605946
Molecular FormulaC8H5ClFN3S
Molecular Weight229.67 g/mol
Exact Mass228.99
IUPAC Name4-(2-chloro-6-fluorophenyl)-1H-1,2,4-triazole-5-thione
SMILESFc1cccc(Cl)c1-n1cn[nH]c1=S
InChIInChI=1S/C8H5ClFN3S/c9-5-2-1-3-6(10)7(5)13-4-11-12-8(13)14/h1-4H,(H,12,14)
InChIKeyZNXUTDFPNOPALK-UHFFFAOYSA-N
XLogP2.72
TPSA33.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.67
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-(2-chloro-6-fluorophenyl)-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-(2-chloro-6-fluorophenyl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-(2-chloro-6-fluorophenyl)-1H-1,2,4-triazole-5-thione (CID 70605946) is 4-(2-chloro-6-fluorophenyl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-(2-chloro-6-fluorophenyl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-(2-chloro-6-fluorophenyl)-1H-1,2,4-triazole-5-thione is Fc1cccc(Cl)c1-n1cn[nH]c1=S.
What is the InChIKey of 4-(2-chloro-6-fluorophenyl)-1H-1,2,4-triazole-5-thione?
The InChIKey is ZNXUTDFPNOPALK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5ClFN3S/c9-5-2-1-3-6(10)7(5)13-4-11-12-8(13)14/h1-4H,(H,12,14).
What are the key properties of 4-(2-chloro-6-fluorophenyl)-1H-1,2,4-triazole-5-thione?
4-(2-chloro-6-fluorophenyl)-1H-1,2,4-triazole-5-thione has a molecular weight of 229.67 g/mol, XLogP of 2.72, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chloro-6-fluorophenyl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 70605946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).