5-N-phenyl-1H-1,2,3,4-tetrazole-1,5-diamine

• ChemBase ID: 34437
• Molecular Formular: C7H8N6
• Molecular Mass: 176.17862
• Monoisotopic Mass: 176.08104429
• SMILES: n1(nnnc1Nc1ccccc1)N
• Canonical SMILES: Nn1nnnc1Nc1ccccc1
• InChI: InChI=1S/C7H8N6/c8-13-7(10-11-12-13)9-6-4-2-1-3-5-6/h1-5H,8H2,(H,9,10,12)
• InChIKey: SFOKIBXOKFIPKT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-N-phenyl-1H-1,2,3,4-tetrazole-1,5-diamine
• IUPAC Traditional name: 5-N-phenyl-1,2,3,4-tetrazole-1,5-diamine
• Synonyms: N-5-phenyl-1H-tetrazole-1,5-diamine

Database IDs

• MDL Number: MFCD00468279
• PubChem SID: 160997744
• PubChem CID: 785709

CALCULATED PROPERTIES

• Acid pKa: 11.044405
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.38760352
• LogD (pH = 7.4): 0.38751623
• Log P: 0.3876124
• Molar Refractivity: 61.0815 cm^3
• Polarizability: 17.287947 Å^3
• Polar Surface Area: 81.65 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false