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

• ChemBase ID: 308239
• Molecular Formular: C9H11N5
• Molecular Mass: 189.21714
• Monoisotopic Mass: 189.10144538
• SMILES: n1(nnnc1)c1cc(c(c(c1)C)C)N
• Canonical SMILES: Cc1cc(cc(c1C)N)n1cnnn1
• InChI: InChI=1S/C9H11N5/c1-6-3-8(4-9(10)7(6)2)14-5-11-12-13-14/h3-5H,10H2,1-2H3
• InChIKey: SQWVCPXNTJGIFG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 954328-84-8
• MDL Number: MFCD10686592

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.1903871
• LogD (pH = 7.4): 1.208353
• Log P: 1.2085869
• Molar Refractivity: 57.7757 cm^3
• Polarizability: 20.323683 Å^3
• Polar Surface Area: 69.62 Å^2