3-[2-(2H-1,3-benzodioxol-5-ylmethyl)-2H-1,2,3,4-tetrazol-5-yl]aniline

• ChemBase ID: 124127
• Molecular Formular: C15H13N5O2
• Molecular Mass: 295.29602
• Monoisotopic Mass: 295.10692468
• SMILES: n1c(nnn1Cc1cc2c(OCO2)cc1)c1cc(N)ccc1
• Canonical SMILES: Nc1cccc(c1)c1nnn(n1)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C15H13N5O2/c16-12-3-1-2-11(7-12)15-17-19-20(18-15)8-10-4-5-13-14(6-10)22-9-21-13/h1-7H,8-9,16H2
• InChIKey: SOJYURJLXXNUBQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[2-(2H-1,3-benzodioxol-5-ylmethyl)-2H-1,2,3,4-tetrazol-5-yl]aniline
• IUPAC Traditional name: 3-[2-(2H-1,3-benzodioxol-5-ylmethyl)-1,2,3,4-tetrazol-5-yl]aniline
• Synonyms: 3-(2-(benzo[d][1,3]dioxol-5-ylmethyl)-2H-tetrazol-5-yl)aniline

Database IDs

• PubChem SID: 162218480
• PubChem CID: 49651979

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.8187437
• LogD (pH = 7.4): 2.8204086
• Log P: 2.8204298
• Molar Refractivity: 103.7161 cm^3
• Polarizability: 30.623373 Å^3
• Polar Surface Area: 88.08 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true