4-(2-methylbutyl)-5-sulfanyl-4H-1,2,4-triazol-3-ol

• ChemBase ID: 74105
• Molecular Formular: C7H13N3OS
• Molecular Mass: 187.26262
• Monoisotopic Mass: 187.07793305
• SMILES: n1c(S)n(CC(C)CC)c(n1)O
• Canonical SMILES: CCC(Cn1c(O)nnc1S)C
• InChI: InChI=1S/C7H13N3OS/c1-3-5(2)4-10-6(11)8-9-7(10)12/h5H,3-4H2,1-2H3,(H,8,11)(H,9,12)
• InChIKey: AKGVWZSXUPKWRF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-methylbutyl)-5-sulfanyl-4H-1,2,4-triazol-3-ol
• IUPAC Traditional name: 4-(2-methylbutyl)-5-sulfanyl-1,2,4-triazol-3-ol
• Synonyms: 5-Hydroxy-4-(2-methybutyl)-1,2,4-triazole-3-thiol; 5-mercapto-4-(2-methylbutyl)-4H-1,2,4-triazol-3-ol

Database IDs

• CAS Number: 306936-78-7
• MDL Number: MFCD00278574
• PubChem SID: 162039024
• PubChem CID: 2736561

CALCULATED PROPERTIES

• Acid pKa: 7.697372
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.9623528
• LogD (pH = 7.4): 1.7903584
• Log P: 1.9650139
• Molar Refractivity: 51.4082 cm^3
• Polarizability: 19.09794 Å^3
• Polar Surface Area: 50.94 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 147-151°C

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 97%