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

• ChemBase ID: 120802
• Molecular Formular: C9H10FN5O3
• Molecular Mass: 255.2058032
• Monoisotopic Mass: 255.07676743
• SMILES: n1c(n[nH]c1Cc1ccc(F)cc1)N.[N+](=O)([O-])O
• Canonical SMILES: Fc1ccc(cc1)Cc1[nH]nc(n1)N.[O-][N+](=O)O
• InChI: InChI=1S/C9H9FN4.HNO3/c10-7-3-1-6(2-4-7)5-8-12-9(11)14-13-8;2-1(3)4/h1-4H,5H2,(H3,11,12,13,14);(H,2,3,4)
• InChIKey: KQZMXLZXIYFKDP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162215155
• PubChem CID: 56761353

CALCULATED PROPERTIES

• Acid pKa: 13.062189
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.5402293
• LogD (pH = 7.4): 1.5408677
• Log P: 1.5408767
• Molar Refractivity: 52.9449 cm^3
• Polarizability: 18.449846 Å^3
• Polar Surface Area: 67.59 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: HNO3