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

• ChemBase ID: 277016
• Molecular Formular: C9H11N5
• Molecular Mass: 189.21714
• Monoisotopic Mass: 189.10144538
• SMILES: n1(nnnc1CC)c1c(N)cccc1
• Canonical SMILES: CCc1nnnn1c1ccccc1N
• InChI: InChI=1S/C9H11N5/c1-2-9-11-12-13-14(9)8-6-4-3-5-7(8)10/h3-6H,2,10H2,1H3
• InChIKey: RKDBAIPIRPUNSD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12145075
• PubChem SID: 164332926
• PubChem CID: 43424025

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.0003859
• LogD (pH = 7.4): 1.005282
• Log P: 1.0053447
• Molar Refractivity: 56.7609 cm^3
• Polarizability: 20.39892 Å^3
• Polar Surface Area: 69.62 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 107 - 109°C
• Hydrophobicity(logP): 1.17

Product Information

• Purity: 95%