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

• ChemBase ID: 17984
• Molecular Formular: C7H7N5
• Molecular Mass: 161.16398
• Monoisotopic Mass: 161.07014525
• SMILES: n1(nnnc1)c1cc(N)ccc1
• Canonical SMILES: Nc1cccc(c1)n1cnnn1
• InChI: InChI=1S/C7H7N5/c8-6-2-1-3-7(4-6)12-5-9-10-11-12/h1-5H,8H2
• InChIKey: YXWXLBHIUVBLIH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1H-1,2,3,4-tetrazol-1-yl)aniline
• IUPAC Traditional name: 3-(1,2,3,4-tetrazol-1-yl)aniline
• Synonyms: 3-Tetrazol-1-yl-phenylamine; [3-(1H-tetrazol-1-yl)phenyl]amine; [3-(1H-Tetrazol-1-yl)phenyl]amine hydrochloride; 3-(1H-tetrazol-1-yl)aniline

Database IDs

• CAS Number: 14213-12-8
• MDL Number: MFCD06687920; MFCD02746183
• PubChem SID: 160981291
• PubChem CID: 863007

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.1633411
• LogD (pH = 7.4): 0.18150754
• Log P: 0.1817442
• Molar Refractivity: 47.6933 cm^3
• Polarizability: 16.800022 Å^3
• Polar Surface Area: 69.62 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: -0.322; 0.772

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%
• Salt Data: HCl