2-fluoro-6-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]aniline

• ChemBase ID: 267190
• Molecular Formular: C9H9FN4S
• Molecular Mass: 224.2579632
• Monoisotopic Mass: 224.05319553
• SMILES: c1(n(cnn1)C)Sc1c(c(F)ccc1)N
• Canonical SMILES: Cn1cnnc1Sc1cccc(c1N)F
• InChI: InChI=1S/C9H9FN4S/c1-14-5-12-13-9(14)15-7-4-2-3-6(10)8(7)11/h2-5H,11H2,1H3
• InChIKey: SFPSYFWYVFVQIG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-fluoro-6-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]aniline
• IUPAC Traditional name: 2-fluoro-6-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]aniline
• Synonyms: 2-fluoro-6-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]aniline

Database IDs

• MDL Number: MFCD12149695
• PubChem SID: 164323100
• PubChem CID: 47002955

CALCULATED PROPERTIES

• Acid pKa: 16.40668
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.304665
• LogD (pH = 7.4): 1.3047743
• Log P: 1.3047756
• Molar Refractivity: 61.1999 cm^3
• Polarizability: 21.528692 Å^3
• Polar Surface Area: 56.73 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 190 - 192°C
• Hydrophobicity(logP): 0.645

Product Information

• Purity: 95%