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

• ChemBase ID: 121175
• Molecular Formular: C10H9N5
• Molecular Mass: 199.21196
• Monoisotopic Mass: 199.08579531
• SMILES: n1c(c2[nH]c3c(c2)cccc3)[nH]nc1N
• Canonical SMILES: Nc1n[nH]c(n1)c1cc2c([nH]1)cccc2
• InChI: InChI=1S/C10H9N5/c11-10-13-9(14-15-10)8-5-6-3-1-2-4-7(6)12-8/h1-5,12H,(H3,11,13,14,15)
• InChIKey: OEORTNQDYIEQMQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162215528
• PubChem CID: 60180315

CALCULATED PROPERTIES

• Acid pKa: 12.101418
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 1.4842038
• LogD (pH = 7.4): 1.4842939
• Log P: 1.4843036
• Molar Refractivity: 69.6315 cm^3
• Polarizability: 22.872284 Å^3
• Polar Surface Area: 83.38 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true