4-(3-chloro-4-fluorophenyl)-3-ethyl-1H-1,2,4-triazole-5-thione

C10H9ClFN3S — CID 17372579

IUPAC4-(3-chloro-4-fluorophenyl)-3-ethyl-1H-1,2,4-triazole-5-thione
SMILESCCc1n[nH]c(=S)n1-c1ccc(F)c(Cl)c1
InChIInChI=1S/C10H9ClFN3S/c1-2-9-13-14-10(16)15(9)6-3-4-8(12)7(11)5-6/h3-5H,2H2,1H3,(H,14,16)
InChIKeyWVYUNGJWMUGQEC-UHFFFAOYSA-N
MW257.72 g/mol
LogP3.28
Rot. Bonds2

About 4-(3-chloro-4-fluorophenyl)-3-ethyl-1H-1,2,4-triazole-5-thione

4-(3-chloro-4-fluorophenyl)-3-ethyl-1H-1,2,4-triazole-5-thione (PubChem CID 17372579) has the molecular formula C10H9ClFN3S and a molecular weight of 257.72 g/mol. Its IUPAC name is 4-(3-chloro-4-fluorophenyl)-3-ethyl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-(3-chloro-4-fluorophenyl)-3-ethyl-1H-1,2,4-triazole-5-thione
PubChem CID17372579
Molecular FormulaC10H9ClFN3S
Molecular Weight257.72 g/mol
Exact Mass257.02
IUPAC Name4-(3-chloro-4-fluorophenyl)-3-ethyl-1H-1,2,4-triazole-5-thione
SMILESCCc1n[nH]c(=S)n1-c1ccc(F)c(Cl)c1
InChIInChI=1S/C10H9ClFN3S/c1-2-9-13-14-10(16)15(9)6-3-4-8(12)7(11)5-6/h3-5H,2H2,1H3,(H,14,16)
InChIKeyWVYUNGJWMUGQEC-UHFFFAOYSA-N
XLogP3.28
TPSA33.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.72
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-(3-chloro-4-fluorophenyl)-3-ethyl-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-(3-chloro-4-fluorophenyl)-3-ethyl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-(3-chloro-4-fluorophenyl)-3-ethyl-1H-1,2,4-triazole-5-thione (CID 17372579) is 4-(3-chloro-4-fluorophenyl)-3-ethyl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-(3-chloro-4-fluorophenyl)-3-ethyl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-(3-chloro-4-fluorophenyl)-3-ethyl-1H-1,2,4-triazole-5-thione is CCc1n[nH]c(=S)n1-c1ccc(F)c(Cl)c1.
What is the InChIKey of 4-(3-chloro-4-fluorophenyl)-3-ethyl-1H-1,2,4-triazole-5-thione?
The InChIKey is WVYUNGJWMUGQEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9ClFN3S/c1-2-9-13-14-10(16)15(9)6-3-4-8(12)7(11)5-6/h3-5H,2H2,1H3,(H,14,16).
What are the key properties of 4-(3-chloro-4-fluorophenyl)-3-ethyl-1H-1,2,4-triazole-5-thione?
4-(3-chloro-4-fluorophenyl)-3-ethyl-1H-1,2,4-triazole-5-thione has a molecular weight of 257.72 g/mol, XLogP of 3.28, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chloro-4-fluorophenyl)-3-ethyl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 17372579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).