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

• ChemBase ID: 124340
• Molecular Formular: C13H15N5
• Molecular Mass: 241.2917
• Monoisotopic Mass: 241.13274551
• SMILES: n1c(n[nH]c1CCCc1c[nH]c2c1cccc2)N
• Canonical SMILES: Nc1n[nH]c(n1)CCCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C13H15N5/c14-13-16-12(17-18-13)7-3-4-9-8-15-11-6-2-1-5-10(9)11/h1-2,5-6,8,15H,3-4,7H2,(H3,14,16,17,18)
• InChIKey: CGEIKMTZUHUAQP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162218693
• PubChem CID: 49652023

CALCULATED PROPERTIES

• Acid pKa: 13.266651
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 2.3848383
• LogD (pH = 7.4): 2.3860579
• Log P: 2.386074
• Molar Refractivity: 73.017 cm^3
• Polarizability: 27.557451 Å^3
• Polar Surface Area: 83.38 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true