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

• ChemBase ID: 124373
• Molecular Formular: C8H9N5O
• Molecular Mass: 191.18996
• Monoisotopic Mass: 191.08070993
• SMILES: c1(c2c(ccc(c2)N)OC)nnn[nH]1
• Canonical SMILES: COc1ccc(cc1c1nnn[nH]1)N
• InChI: InChI=1S/C8H9N5O/c1-14-7-3-2-5(9)4-6(7)8-10-12-13-11-8/h2-4H,9H2,1H3,(H,10,11,12,13)
• InChIKey: ASHNOHYZDBGNMO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162218726
• PubChem CID: 42647402

CALCULATED PROPERTIES

• Acid pKa: 4.170405
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.94767356
• LogD (pH = 7.4): -1.3360505
• Log P: -0.26551035
• Molar Refractivity: 64.5838 cm^3
• Polarizability: 19.344404 Å^3
• Polar Surface Area: 89.71 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true