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

• ChemBase ID: 24802
• Molecular Formular: C7H7N5
• Molecular Mass: 161.16398
• Monoisotopic Mass: 161.07014525
• SMILES: c1(nnn[nH]1)c1c(N)cccc1
• Canonical SMILES: Nc1ccccc1c1nnn[nH]1
• InChI: InChI=1S/C7H7N5/c8-6-4-2-1-3-5(6)7-9-11-12-10-7/h1-4H,8H2,(H,9,10,11,12)
• InChIKey: GUCGQKSPWMDAEX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 18216-38-1
• MDL Number: MFCD09028455; MFCD00188730
• PubChem SID: 160988109
• PubChem CID: 278090

CALCULATED PROPERTIES

• Acid pKa: 4.250169
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.69356185
• LogD (pH = 7.4): -1.1748312
• Log P: 0.21848276
• Molar Refractivity: 58.1206 cm^3
• Polarizability: 16.804272 Å^3
• Polar Surface Area: 80.48 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false