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

• ChemBase ID: 277440
• Molecular Formular: C9H11N5
• Molecular Mass: 189.21714
• Monoisotopic Mass: 189.10144538
• SMILES: c1(n(nnn1)CC)c1cc(N)ccc1
• Canonical SMILES: CCn1nnnc1c1cccc(c1)N
• InChI: InChI=1S/C9H11N5/c1-2-14-9(11-12-13-14)7-4-3-5-8(10)6-7/h3-6H,2,10H2,1H3
• InChIKey: FGXMVBWPIAEYAF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD14639107
• PubChem SID: 164333350
• PubChem CID: 53534940

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.9016906
• LogD (pH = 7.4): 0.9053175
• Log P: 0.905364
• Molar Refractivity: 78.0852 cm^3
• Polarizability: 20.404026 Å^3
• Polar Surface Area: 69.62 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 118 - 120°C
• Hydrophobicity(logP): 1.353

Product Information

• Purity: 95%