5-(3-chlorophenyl)-4-(2-methylpropyl)-4H-1,2,4-triazole-3-thiol

• ChemBase ID: 44246
• Molecular Formular: C12H14ClN3S
• Molecular Mass: 267.77766
• Monoisotopic Mass: 267.05969614
• SMILES: n1(c(nnc1S)c1cc(Cl)ccc1)CC(C)C
• Canonical SMILES: CC(Cn1c(S)nnc1c1cccc(c1)Cl)C
• InChI: InChI=1S/C12H14ClN3S/c1-8(2)7-16-11(14-15-12(16)17)9-4-3-5-10(13)6-9/h3-6,8H,7H2,1-2H3,(H,15,17)
• InChIKey: NPNVFRBBSDZLNK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(3-chlorophenyl)-4-(2-methylpropyl)-4H-1,2,4-triazole-3-thiol
• IUPAC Traditional name: 5-(3-chlorophenyl)-4-(2-methylpropyl)-1,2,4-triazole-3-thiol
• Synonyms: 5-(3-Chlorophenyl)-4-isobutyl-4H-1,2,4-triazole-3-thiol

Database IDs

• CAS Number: 26028-64-8
• MDL Number: MFCD05150471
• PubChem SID: 162049009
• PubChem CID: 3278534

CALCULATED PROPERTIES

• Acid pKa: 7.679078
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.765756
• LogD (pH = 7.4): 3.593519
• Log P: 3.7685754
• Molar Refractivity: 85.2594 cm^3
• Polarizability: 28.746525 Å^3
• Polar Surface Area: 30.71 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%