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

• ChemBase ID: 247400
• Molecular Formular: C9H9FN4
• Molecular Mass: 192.1929632
• Monoisotopic Mass: 192.08112453
• SMILES: n1c(n[nH]c1Cc1cc(F)ccc1)N
• Canonical SMILES: Fc1cccc(c1)Cc1[nH]nc(n1)N
• InChI: InChI=1S/C9H9FN4/c10-7-3-1-2-6(4-7)5-8-12-9(11)14-13-8/h1-4H,5H2,(H3,11,12,13,14)
• InChIKey: FCZVORHREVKMLY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD14610757
• PubChem SID: 164303310
• PubChem CID: 11412867

CALCULATED PROPERTIES

• Acid pKa: 13.056847
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.5402436
• LogD (pH = 7.4): 1.5408678
• Log P: 1.5408767
• Molar Refractivity: 52.9449 cm^3
• Polarizability: 18.45037 Å^3
• Polar Surface Area: 67.59 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 179 - 181°C
• Hydrophobicity(logP): 1.491

Product Information

• Purity: 95%