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

• ChemBase ID: 798691
• Molecular Formular: C13H14N4O
• Molecular Mass: 242.27646
• Monoisotopic Mass: 242.11676109
• SMILES: C(Cc1c[nH]c2c1cc(cc2)Cn1ncnc1)O
• Canonical SMILES: OCCc1c[nH]c2c1cc(Cn1cncn1)cc2
• InChI: InChI=1S/C13H14N4O/c18-4-3-11-6-15-13-2-1-10(5-12(11)13)7-17-9-14-8-16-17/h1-2,5-6,8-9,15,18H,3-4,7H2
• InChIKey: WXWBRTKSGCYLQS-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-ol
• IUPAC Traditional name: 2-[5-(1,2,4-triazol-1-ylmethyl)-1H-indol-3-yl]ethanol
• Synonyms: 2-(5-(1,2,4-triazol-1-ylmethyl)-1h-indol-3-yl)ethanol

Database IDs

• CAS Number: 160194-39-8

CALCULATED PROPERTIES

• Acid pKa: 15.806251
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.0589103
• LogD (pH = 7.4): 1.05913
• Log P: 1.0591328
• Molar Refractivity: 81.4055 cm^3
• Polarizability: 27.030142 Å^3
• Polar Surface Area: 66.73 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%