5-{1-[4-(2-methylpropyl)phenyl]ethyl}-1H-1,2,4-triazol-3-amine; nitric acid

• ChemBase ID: 124339
• Molecular Formular: C14H21N5O3
• Molecular Mass: 307.34824
• Monoisotopic Mass: 307.16443956
• SMILES: n1c([nH]nc1N)C(c1ccc(cc1)CC(C)C)C.[N+](=O)([O-])O
• Canonical SMILES: CC(Cc1ccc(cc1)C(c1[nH]nc(n1)N)C)C.[O-][N+](=O)O
• InChI: InChI=1S/C14H20N4.HNO3/c1-9(2)8-11-4-6-12(7-5-11)10(3)13-16-14(15)18-17-13;2-1(3)4/h4-7,9-10H,8H2,1-3H3,(H3,15,16,17,18);(H,2,3,4)
• InChIKey: BQWBOFZIHUJTLX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{1-[4-(2-methylpropyl)phenyl]ethyl}-1H-1,2,4-triazol-3-amine; nitric acid
• IUPAC Traditional name: 5-{1-[4-(2-methylpropyl)phenyl]ethyl}-1H-1,2,4-triazol-3-amine; acid, nitric
• Synonyms: 5-(1-(4-isobutylphenyl)ethyl)-1H-1,2,4-triazol-3-amine nitrate

Database IDs

• PubChem SID: 162218692
• PubChem CID: 51051976

CALCULATED PROPERTIES

• Acid pKa: 12.971934
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.630233
• LogD (pH = 7.4): 3.6307313
• Log P: 3.630739
• Molar Refractivity: 76.0948 cm^3
• Polarizability: 27.86979 Å^3
• Polar Surface Area: 67.59 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: HNO3