4-amino-5-[(3,5-difluorophenyl)methyl]-4H-1,2,4-triazole-3-thiol

• ChemBase ID: 57248
• Molecular Formular: C9H8F2N4S
• Molecular Mass: 242.2484264
• Monoisotopic Mass: 242.04377372
• SMILES: n1nc(n(c1Cc1cc(cc(c1)F)F)N)S
• Canonical SMILES: Fc1cc(cc(c1)F)Cc1nnc(n1N)S
• InChI: InChI=1S/C9H8F2N4S/c10-6-1-5(2-7(11)4-6)3-8-13-14-9(16)15(8)12/h1-2,4H,3,12H2,(H,14,16)
• InChIKey: HIHCUKAGLGYTCH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-5-[(3,5-difluorophenyl)methyl]-4H-1,2,4-triazole-3-thiol
• IUPAC Traditional name: 4-amino-5-[(3,5-difluorophenyl)methyl]-1,2,4-triazole-3-thiol
• Synonyms: 4-Amino-5-(3,5-difluorobenzyl)-4H-1,2,4-triazole-3-thiol

Database IDs

• MDL Number: MFCD12198089
• PubChem SID: 162062011
• PubChem CID: 46779827

CALCULATED PROPERTIES

• Acid pKa: 6.8036275
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.9286514
• LogD (pH = 7.4): 0.31448948
• Log P: 0.9489907
• Molar Refractivity: 62.2023 cm^3
• Polarizability: 21.312391 Å^3
• Polar Surface Area: 56.73 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false