(NE)-5-methyl-N-(phenylmethylidene)-1H-1,2,3,4-tetrazol-1-amine

• ChemBase ID: 53280
• Molecular Formular: C9H9N5
• Molecular Mass: 187.20126
• Monoisotopic Mass: 187.08579531
• SMILES: n1(nnnc1C)/N=C/c1ccccc1
• Canonical SMILES: Cc1nnnn1/N=C/c1ccccc1
• InChI: InChI=1S/C9H9N5/c1-8-11-12-13-14(8)10-7-9-5-3-2-4-6-9/h2-7H,1H3/b10-7+
• InChIKey: WPEIMSRVCICHJM-JXMROGBWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (NE)-5-methyl-N-(phenylmethylidene)-1H-1,2,3,4-tetrazol-1-amine
• IUPAC Traditional name: (NE)-5-methyl-N-(phenylmethylidene)-1,2,3,4-tetrazol-1-amine
• Synonyms: 5-Methyl-1-benzalamino-tetrazole

Database IDs

• CAS Number: 56640-73-4
• MDL Number: MFCD03788465
• PubChem SID: 162058043
• PubChem CID: 9619465

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.8222256
• LogD (pH = 7.4): 0.8222257
• Log P: 0.8222257
• Molar Refractivity: 66.1777 cm^3
• Polarizability: 19.308401 Å^3
• Polar Surface Area: 55.96 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%