5-fluoro-2-(1H-1,2,4-triazol-5-ylsulfanyl)aniline

• ChemBase ID: 258042
• Molecular Formular: C8H7FN4S
• Molecular Mass: 210.2313832
• Monoisotopic Mass: 210.03754546
• SMILES: n1c([nH]nc1)Sc1c(cc(cc1)F)N
• Canonical SMILES: Fc1ccc(c(c1)N)Sc1ncn[nH]1
• InChI: InChI=1S/C8H7FN4S/c9-5-1-2-7(6(10)3-5)14-8-11-4-12-13-8/h1-4H,10H2,(H,11,12,13)
• InChIKey: SSVGDMGVVWJTJJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-fluoro-2-(1H-1,2,4-triazol-5-ylsulfanyl)aniline
• IUPAC Traditional name: 5-fluoro-2-(2H-1,2,4-triazol-3-ylsulfanyl)aniline
• Synonyms: 5-fluoro-2-(1H-1,2,4-triazol-5-ylthio)aniline

Database IDs

• MDL Number: MFCD11135879
• PubChem SID: 164313952
• PubChem CID: 28412333

CALCULATED PROPERTIES

• Acid pKa: 7.180029
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.7688683
• LogD (pH = 7.4): 1.3701602
• Log P: 1.7776856
• Molar Refractivity: 55.9937 cm^3
• Polarizability: 19.765636 Å^3
• Polar Surface Area: 67.59 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 180 - 182°C
• Hydrophobicity(logP): 1.853

Product Information

• Purity: 95%