5-methoxy-2-(1H-1,2,3,4-tetrazol-1-yl)aniline

• ChemBase ID: 121117
• Molecular Formular: C8H9N5O
• Molecular Mass: 191.18996
• Monoisotopic Mass: 191.08070993
• SMILES: n1(nnnc1)c1c(cc(cc1)OC)N
• Canonical SMILES: COc1ccc(c(c1)N)n1cnnn1
• InChI: InChI=1S/C8H9N5O/c1-14-6-2-3-8(7(9)4-6)13-5-10-11-12-13/h2-5H,9H2,1H3
• InChIKey: XIRTVSDJTGYPDJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methoxy-2-(1H-1,2,3,4-tetrazol-1-yl)aniline
• IUPAC Traditional name: 5-methoxy-2-(1,2,3,4-tetrazol-1-yl)aniline
• Synonyms: 5-methoxy-2-(1H-tetrazol-1-yl)aniline

Database IDs

• CAS Number: 569648-15-3
• MDL Number: MFCD03419537
• PubChem SID: 162215470
• PubChem CID: 859682

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.022902431
• LogD (pH = 7.4): 0.024058178
• Log P: 0.024072934
• Molar Refractivity: 54.1565 cm^3
• Polarizability: 19.332367 Å^3
• Polar Surface Area: 78.85 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true