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

• ChemBase ID: 30987
• Molecular Formular: CH4N6
• Molecular Mass: 100.08266
• Monoisotopic Mass: 100.04974416
• SMILES: n1(c(nnn1)N)N
• Canonical SMILES: Nn1nnnc1N
• InChI: InChI=1S/CH4N6/c2-1-4-5-6-7(1)3/h3H2,(H2,2,4,6)
• InChIKey: XMGWNAIPGOPSNX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 2165-21-1
• MDL Number: MFCD00205269
• PubChem SID: 160994294
• PubChem CID: 307904

CALCULATED PROPERTIES

• Acid pKa: 15.807155
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.8812478
• LogD (pH = 7.4): -1.8812394
• Log P: -1.8812393
• Molar Refractivity: 37.2957 cm^3
• Polarizability: 7.876235 Å^3
• Polar Surface Area: 95.64 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false