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

• ChemBase ID: 252913
• Molecular Formular: C10H11N5
• Molecular Mass: 201.22784
• Monoisotopic Mass: 201.10144538
• SMILES: n1(c(nnn1)c1cc(N)ccc1)C1CC1
• Canonical SMILES: Nc1cccc(c1)c1nnnn1C1CC1
• InChI: InChI=1S/C10H11N5/c11-8-3-1-2-7(6-8)10-12-13-14-15(10)9-4-5-9/h1-3,6,9H,4-5,11H2
• InChIKey: HXZYYHOPQNWLHT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD08691228
• PubChem SID: 164308823
• PubChem CID: 16227503

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.0106757
• LogD (pH = 7.4): 1.014077
• Log P: 1.0141206
• Molar Refractivity: 80.5478 cm^3
• Polarizability: 21.517931 Å^3
• Polar Surface Area: 69.62 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 137 - 139°C
• Hydrophobicity(logP): 1.178

Product Information

• Purity: 95%