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

• ChemBase ID: 27820
• Molecular Formular: C9H7Cl2N3S
• Molecular Mass: 260.14298
• Monoisotopic Mass: 258.9737736
• SMILES: n1(c(nnc1S)c1cc(c(cc1)Cl)Cl)C
• Canonical SMILES: Clc1ccc(cc1Cl)c1nnc(n1C)S
• InChI: InChI=1S/C9H7Cl2N3S/c1-14-8(12-13-9(14)15)5-2-3-6(10)7(11)4-5/h2-4H,1H3,(H,13,15)
• InChIKey: QCGPGOVIOSTXGK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 725217-53-8
• MDL Number: MFCD01940420
• PubChem SID: 160991127
• PubChem CID: 3336944

CALCULATED PROPERTIES

• Acid pKa: 7.0042243
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.115371
• LogD (pH = 7.4): 2.6245039
• Log P: 3.1283169
• Molar Refractivity: 76.32 cm^3
• Polarizability: 25.16251 Å^3
• Polar Surface Area: 30.71 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false