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

• ChemBase ID: 123691
• Molecular Formular: C8H9N5
• Molecular Mass: 175.19056
• Monoisotopic Mass: 175.08579531
• SMILES: c1(nn(nn1)C)c1cc(N)ccc1
• Canonical SMILES: Nc1cccc(c1)c1nnn(n1)C
• InChI: InChI=1S/C8H9N5/c1-13-11-8(10-12-13)6-3-2-4-7(9)5-6/h2-5H,9H2,1H3
• InChIKey: MQGHNXCWKDXJLP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 114934-51-9
• MDL Number: MFCD11052421
• PubChem SID: 162218044
• PubChem CID: 14442127

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.4053544
• LogD (pH = 7.4): 1.4074632
• Log P: 1.4074901
• Molar Refractivity: 73.3366 cm^3
• Polarizability: 18.560043 Å^3
• Polar Surface Area: 69.62 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true