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

• ChemBase ID: 124272
• Molecular Formular: C12H14N6O3
• Molecular Mass: 290.27796
• Monoisotopic Mass: 290.11273834
• SMILES: n1c(n[nH]c1CCc1c[nH]c2c1cccc2)N.[N+](=O)([O-])O
• Canonical SMILES: Nc1n[nH]c(n1)CCc1c[nH]c2c1cccc2.[O-][N+](=O)O
• InChI: InChI=1S/C12H13N5.HNO3/c13-12-15-11(16-17-12)6-5-8-7-14-10-4-2-1-3-9(8)10;2-1(3)4/h1-4,7,14H,5-6H2,(H3,13,15,16,17);(H,2,3,4)
• InChIKey: CBHFGQDCTAOYOI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162218625
• PubChem CID: 51051972

CALCULATED PROPERTIES

• Acid pKa: 13.268441
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 1.9402404
• LogD (pH = 7.4): 1.9414889
• Log P: 1.9415054
• Molar Refractivity: 68.416 cm^3
• Polarizability: 25.71226 Å^3
• Polar Surface Area: 83.38 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: HNO3