2-{5-[(1H-1,2,4-triazol-1-yl)methyl]-1H-indol-3-yl}ethan-1-amine

• ChemBase ID: 798684
• Molecular Formular: C13H15N5
• Molecular Mass: 241.2917
• Monoisotopic Mass: 241.13274551
• SMILES: C(Cc1c[nH]c2c1cc(cc2)Cn1ncnc1)N
• Canonical SMILES: NCCc1c[nH]c2c1cc(Cn1cncn1)cc2
• InChI: InChI=1S/C13H15N5/c14-4-3-11-6-16-13-2-1-10(5-12(11)13)7-18-9-15-8-17-18/h1-2,5-6,8-9,16H,3-4,7,14H2
• InChIKey: ICKCDMQZVXCGLB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{5-[(1H-1,2,4-triazol-1-yl)methyl]-1H-indol-3-yl}ethan-1-amine
• IUPAC Traditional name: 2-[5-(1,2,4-triazol-1-ylmethyl)-1H-indol-3-yl]ethanamine
• Synonyms: 5-(1h-1,2,4-triazol-1-ylmethyl)-1h-indole-3-ethanamine

Database IDs

• CAS Number: 144035-23-4

CALCULATED PROPERTIES

• Acid pKa: 17.240559
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.0550294
• LogD (pH = 7.4): -1.3107523
• Log P: 0.95225096
• Molar Refractivity: 83.063 cm^3
• Polarizability: 27.95564 Å^3
• Polar Surface Area: 72.52 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%