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

• ChemBase ID: 123752
• Molecular Formular: C10H13N5O4
• Molecular Mass: 267.24132
• Monoisotopic Mass: 267.09675392
• SMILES: n1c(n[nH]c1Cc1ccc(cc1)OC)N.[N+](=O)([O-])O
• Canonical SMILES: [O-][N+](=O)O.COc1ccc(cc1)Cc1[nH]nc(n1)N
• InChI: InChI=1S/C10H12N4O.HNO3/c1-15-8-4-2-7(3-5-8)6-9-12-10(11)14-13-9;2-1(3)4/h2-5H,6H2,1H3,(H3,11,12,13,14);(H,2,3,4)
• InChIKey: ZAPJYZAIEZJHOC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162218105
• PubChem CID: 51051910

CALCULATED PROPERTIES

• Acid pKa: 13.063367
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.2398528
• LogD (pH = 7.4): 1.2404944
• Log P: 1.2405035
• Molar Refractivity: 59.1917 cm^3
• Polarizability: 21.267551 Å^3
• Polar Surface Area: 76.82 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: HNO3