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

• ChemBase ID: 124132
• Molecular Formular: C11H15N5O4
• Molecular Mass: 281.2679
• Monoisotopic Mass: 281.11240399
• SMILES: n1c(n[nH]c1CCc1ccc(cc1)OC)N.[N+](=O)([O-])O
• Canonical SMILES: [O-][N+](=O)O.COc1ccc(cc1)CCc1[nH]nc(n1)N
• InChI: InChI=1S/C11H14N4O.HNO3/c1-16-9-5-2-8(3-6-9)4-7-10-13-11(12)15-14-10;2-1(3)4/h2-3,5-6H,4,7H2,1H3,(H3,12,13,14,15);(H,2,3,4)
• InChIKey: BGCMSCVZKJOASY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162218485
• PubChem CID: 51051949

CALCULATED PROPERTIES

• Acid pKa: 13.2710705
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.6837933
• LogD (pH = 7.4): 1.6850555
• Log P: 1.6850722
• Molar Refractivity: 63.7927 cm^3
• Polarizability: 23.031294 Å^3
• Polar Surface Area: 76.82 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: HNO3