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

• ChemBase ID: 124479
• Molecular Formular: C10H13N5O5
• Molecular Mass: 283.24072
• Monoisotopic Mass: 283.09166854
• SMILES: n1c(c2c(cc(cc2)OC)OC)[nH]nc1N.[N+](=O)([O-])O
• Canonical SMILES: [O-][N+](=O)O.COc1cc(OC)ccc1c1[nH]nc(n1)N
• InChI: InChI=1S/C10H12N4O2.HNO3/c1-15-6-3-4-7(8(5-6)16-2)9-12-10(11)14-13-9;2-1(3)4/h3-5H,1-2H3,(H3,11,12,13,14);(H,2,3,4)
• InChIKey: JTTRGAFKCFSPKS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162218832
• PubChem CID: 51052002

CALCULATED PROPERTIES

• Acid pKa: 12.273389
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.150095
• LogD (pH = 7.4): 1.150191
• Log P: 1.150198
• Molar Refractivity: 71.5939 cm^3
• Polarizability: 22.705982 Å^3
• Polar Surface Area: 86.05 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: HNO3