5-(3,4-dichlorophenyl)-4-ethyl-4H-1,2,4-triazole-3-thiol

• ChemBase ID: 27821
• Molecular Formular: C10H9Cl2N3S
• Molecular Mass: 274.16956
• Monoisotopic Mass: 272.98942366
• SMILES: n1(c(nnc1S)c1cc(c(cc1)Cl)Cl)CC
• Canonical SMILES: CCn1c(S)nnc1c1ccc(c(c1)Cl)Cl
• InChI: InChI=1S/C10H9Cl2N3S/c1-2-15-9(13-14-10(15)16)6-3-4-7(11)8(12)5-6/h3-5H,2H2,1H3,(H,14,16)
• InChIKey: UQHJWXPQKGLERP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(3,4-dichlorophenyl)-4-ethyl-4H-1,2,4-triazole-3-thiol
• IUPAC Traditional name: 5-(3,4-dichlorophenyl)-4-ethyl-1,2,4-triazole-3-thiol
• Synonyms: 5-(3,4-Dichlorophenyl)-4-ethyl-4H-1,2,4-triazole-3-thiol

Database IDs

• MDL Number: MFCD03033548
• PubChem SID: 160991128
• PubChem CID: 799429

CALCULATED PROPERTIES

• Acid pKa: 7.1040454
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.4747932
• LogD (pH = 7.4): 3.0424182
• Log P: 3.4851248
• Molar Refractivity: 81.0686 cm^3
• Polarizability: 26.99498 Å^3
• Polar Surface Area: 30.71 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false