5-(1H-indol-3-yl)-1H-1,2,4-triazol-3-amine

• ChemBase ID: 121114
• Molecular Formular: C10H9N5
• Molecular Mass: 199.21196
• Monoisotopic Mass: 199.08579531
• SMILES: c1(c2nc(n[nH]2)N)c[nH]c2c1cccc2
• Canonical SMILES: Nc1n[nH]c(n1)c1c[nH]c2c1cccc2
• InChI: InChI=1S/C10H9N5/c11-10-13-9(14-15-10)7-5-12-8-4-2-1-3-6(7)8/h1-5,12H,(H3,11,13,14,15)
• InChIKey: RUAQZXJLMCOQMM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(1H-indol-3-yl)-1H-1,2,4-triazol-3-amine
• IUPAC Traditional name: 5-(1H-indol-3-yl)-1H-1,2,4-triazol-3-amine
• Synonyms: 5-(1H-indol-3-yl)-1H-1,2,4-triazol-3-amine

Database IDs

• PubChem SID: 162215467
• PubChem CID: 60177185

CALCULATED PROPERTIES

• Acid pKa: 12.258847
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 1.5642058
• LogD (pH = 7.4): 1.5642954
• Log P: 1.5643024
• Molar Refractivity: 69.754 cm^3
• Polarizability: 22.881119 Å^3
• Polar Surface Area: 83.38 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true