5-(trifluoromethyl)-1H-1,2,4-triazol-3-amine; nitric acid

• ChemBase ID: 123753
• Molecular Formular: C3H4F3N5O3
• Molecular Mass: 215.0907696
• Monoisotopic Mass: 215.02662367
• SMILES: c1(nc(n[nH]1)N)C(F)(F)F.[N+](=O)([O-])O
• Canonical SMILES: FC(c1[nH]nc(n1)N)(F)F.[O-][N+](=O)O
• InChI: InChI=1S/C3H3F3N4.HNO3/c4-3(5,6)1-8-2(7)10-9-1;2-1(3)4/h(H3,7,8,9,10);(H,2,3,4)
• InChIKey: MUIHAASYEQAWLP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(trifluoromethyl)-1H-1,2,4-triazol-3-amine; nitric acid
• IUPAC Traditional name: 5-(trifluoromethyl)-1H-1,2,4-triazol-3-amine; acid, nitric
• Synonyms: 5-(trifluoromethyl)-1H-1,2,4-triazol-3-amine nitrate

Database IDs

• PubChem SID: 162218106
• PubChem CID: 51051911

CALCULATED PROPERTIES

• Acid pKa: 10.382946
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.6961512
• LogD (pH = 7.4): 0.6957231
• Log P: 0.6961636
• Molar Refractivity: 29.0168 cm^3
• Polarizability: 9.154467 Å^3
• Polar Surface Area: 67.59 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: HNO3