(4-amino-5-sulfanyl-4H-1,2,4-triazol-3-yl)diphenylmethanol

• ChemBase ID: 71863
• Molecular Formular: C15H14N4OS
• Molecular Mass: 298.36286
• Monoisotopic Mass: 298.08883209
• SMILES: n1(c(nnc1C(c1ccccc1)(c1ccccc1)O)S)N
• Canonical SMILES: Nn1c(S)nnc1C(c1ccccc1)(c1ccccc1)O
• InChI: InChI=1S/C15H14N4OS/c16-19-13(17-18-14(19)21)15(20,11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10,20H,16H2,(H,18,21)
• InChIKey: GEBHZXKBLKXFNR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4-amino-5-sulfanyl-4H-1,2,4-triazol-3-yl)diphenylmethanol
• IUPAC Traditional name: (4-amino-5-sulfanyl-1,2,4-triazol-3-yl)diphenylmethanol
• Synonyms: (4-Amino-5-mercapto-4H-1,2,4-triazol-3-yl)(diphenyl)methanol

Database IDs

• PubChem SID: 162103778
• PubChem CID: 28692805

CALCULATED PROPERTIES

• Acid pKa: 7.6566215
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.7459239
• LogD (pH = 7.4): 1.5663704
• Log P: 1.7488594
• Molar Refractivity: 89.3376 cm^3
• Polarizability: 32.094387 Å^3
• Polar Surface Area: 76.96 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT