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

• ChemBase ID: 27850
• Molecular Formular: C10H10ClN3OS
• Molecular Mass: 255.7239
• Monoisotopic Mass: 255.02331064
• SMILES: c1(n(c(nn1)S)C)c1c(ccc(c1)Cl)OC
• Canonical SMILES: COc1ccc(cc1c1nnc(n1C)S)Cl
• InChI: InChI=1S/C10H10ClN3OS/c1-14-9(12-13-10(14)16)7-5-6(11)3-4-8(7)15-2/h3-5H,1-2H3,(H,13,16)
• InChIKey: VHILZAPMAFFGCD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(5-chloro-2-methoxyphenyl)-4-methyl-4H-1,2,4-triazole-3-thiol
• IUPAC Traditional name: 5-(5-chloro-2-methoxyphenyl)-4-methyl-1,2,4-triazole-3-thiol
• Synonyms: 5-(5-Chloro-2-methoxyphenyl)-4-methyl-4H-1,2,4-triazole-3-thiol

Database IDs

• CAS Number: 370855-34-8
• MDL Number: MFCD03799942
• PubChem SID: 160991157
• PubChem CID: 701673

CALCULATED PROPERTIES

• Acid pKa: 7.374374
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.3610208
• LogD (pH = 7.4): 2.0694997
• Log P: 2.366601
• Molar Refractivity: 77.9784 cm^3
• Polarizability: 25.760754 Å^3
• Polar Surface Area: 39.94 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false