5-[(3,5-difluorophenyl)methyl]-1H-1,2,4-triazol-3-amine; nitric acid

• ChemBase ID: 123892
• Molecular Formular: C9H9F2N5O3
• Molecular Mass: 273.1962664
• Monoisotopic Mass: 273.06734561
• SMILES: n1c(n[nH]c1Cc1cc(cc(c1)F)F)N.[N+](=O)([O-])O
• Canonical SMILES: Fc1cc(cc(c1)F)Cc1[nH]nc(n1)N.[O-][N+](=O)O
• InChI: InChI=1S/C9H8F2N4.HNO3/c10-6-1-5(2-7(11)4-6)3-8-13-9(12)15-14-8;2-1(3)4/h1-2,4H,3H2,(H3,12,13,14,15);(H,2,3,4)
• InChIKey: BZOZGCCMFDEIAJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(3,5-difluorophenyl)methyl]-1H-1,2,4-triazol-3-amine; nitric acid
• IUPAC Traditional name: 5-[(3,5-difluorophenyl)methyl]-1H-1,2,4-triazol-3-amine; acid, nitric
• Synonyms: 5-(3,5-difluorobenzyl)-1H-1,2,4-triazol-3-amine nitrate

Database IDs

• PubChem SID: 162218245
• PubChem CID: 51051922

CALCULATED PROPERTIES

• Acid pKa: 13.052911
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.6829557
• LogD (pH = 7.4): 1.6835699
• Log P: 1.6835786
• Molar Refractivity: 53.1613 cm^3
• Polarizability: 18.242132 Å^3
• Polar Surface Area: 67.59 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: HNO3