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

• ChemBase ID: 123593
• Molecular Formular: C10H13N5O3
• Molecular Mass: 251.24192
• Monoisotopic Mass: 251.1018393
• SMILES: n1c(n[nH]c1CCc1ccccc1)N.[N+](=O)([O-])O
• Canonical SMILES: Nc1n[nH]c(n1)CCc1ccccc1.[O-][N+](=O)O
• InChI: InChI=1S/C10H12N4.HNO3/c11-10-12-9(13-14-10)7-6-8-4-2-1-3-5-8;2-1(3)4/h1-5H,6-7H2,(H3,11,12,13,14);(H,2,3,4)
• InChIKey: RNRQWVCUHCCOPD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162217946
• PubChem CID: 51051892

CALCULATED PROPERTIES

• Acid pKa: 13.271009
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.841465
• LogD (pH = 7.4): 1.8427267
• Log P: 1.8427434
• Molar Refractivity: 57.3295 cm^3
• Polarizability: 20.505495 Å^3
• Polar Surface Area: 67.59 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: HNO3