5-[2-(2H-1,2,3,4-tetrazol-5-yl)hydrazin-1-yl]-2H-1,2,3,4-tetrazole

• ChemBase ID: 127649
• Molecular Formular: C2H4N10
• Molecular Mass: 168.12016
• Monoisotopic Mass: 168.06204018
• SMILES: N(Nc1nn[nH]n1)c1nn[nH]n1
• Canonical SMILES: n1[nH]nc(n1)NNc1n[nH]nn1
• InChI: InChI=1S/C2H4N10/c3(1-5-9-10-6-1)4-2-7-11-12-8-2/h(H2,3,5,6,9,10)(H2,4,7,8,11,12)
• InChIKey: KOVNXYJOKSNDJA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[2-(2H-1,2,3,4-tetrazol-5-yl)hydrazin-1-yl]-2H-1,2,3,4-tetrazole
• IUPAC Traditional name: hbt (explosive)
• Synonyms: 1,2-Ditetrazolylhydrazine; 5,5'-Hydrazinebistetrazole; HBT (explosive)

Database IDs

• CAS Number: 74999-19-2
• PubChem SID: 162221967
• PubChem CID: 144703
• Chemspider ID: 127666
• Wikipedia Title: HBT_(explosive)

CALCULATED PROPERTIES

• Acid pKa: 7.9503345
• H Acceptors: 8
• H Donor: 4
• LogD (pH = 5.5): 0.43851236
• LogD (pH = 7.4): 0.3286719
• Log P: 0.4400243
• Molar Refractivity: 44.7554 cm^3
• Polarizability: 12.713802 Å^3
• Polar Surface Area: 132.98 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Density: 2.327 g cm^-3