3-{[(4-fluorophenyl)methyl]sulfanyl}-1H-1,2,4-triazol-5-amine

• ChemBase ID: 59529
• Molecular Formular: C9H9FN4S
• Molecular Mass: 224.2579632
• Monoisotopic Mass: 224.05319553
• SMILES: n1c([nH]nc1SCc1ccc(cc1)F)N
• Canonical SMILES: Fc1ccc(cc1)CSc1n[nH]c(n1)N
• InChI: InChI=1S/C9H9FN4S/c10-7-3-1-6(2-4-7)5-15-9-12-8(11)13-14-9/h1-4H,5H2,(H3,11,12,13,14)
• InChIKey: KFODOZBFEBUCEF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[(4-fluorophenyl)methyl]sulfanyl}-1H-1,2,4-triazol-5-amine
• IUPAC Traditional name: 5-{[(4-fluorophenyl)methyl]sulfanyl}-2H-1,2,4-triazol-3-amine
• Synonyms: 3-[(4-Fluorobenzyl)thio]-1H-1,2,4-triazol-5-amine

Database IDs

• MDL Number: MFCD11618253
• PubChem SID: 162064292
• PubChem CID: 934858

CALCULATED PROPERTIES

• Acid pKa: 10.888807
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.5150661
• LogD (pH = 7.4): 2.5164773
• Log P: 2.5166345
• Molar Refractivity: 60.6763 cm^3
• Polarizability: 21.609041 Å^3
• Polar Surface Area: 67.59 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false