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

• ChemBase ID: 14763
• Molecular Formular: C9H11N5O
• Molecular Mass: 205.21654
• Monoisotopic Mass: 205.09636
• SMILES: c1(n2c(nnn2)C)cc(cc(c1)N)OC
• Canonical SMILES: COc1cc(N)cc(c1)n1nnnc1C
• InChI: InChI=1S/C9H11N5O/c1-6-11-12-13-14(6)8-3-7(10)4-9(5-8)15-2/h3-5H,10H2,1-2H3
• InChIKey: SMCRWVBLNZVWDF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 799262-39-8
• MDL Number: MFCD04113967
• PubChem SID: 160978070
• PubChem CID: 3155252

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.13960335
• LogD (pH = 7.4): 0.14704199
• Log P: 0.14713767
• Molar Refractivity: 58.5972 cm^3
• Polarizability: 21.093681 Å^3
• Polar Surface Area: 78.85 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false