1-amino-1-[2-(2H-1,2,3,4-tetrazol-5-yl)diazen-1-yl]guanidine hydrate

• ChemBase ID: 129817
• Molecular Formular: C2H8N10O
• Molecular Mass: 188.15132
• Monoisotopic Mass: 188.08825493
• SMILES: C(=N)(N)N(N)/N=N/c1n[nH]nn1.O
• Canonical SMILES: NC(=N)N(/N=N/c1n[nH]nn1)N.O
• InChI: InChI=1S/C2H6N10.H2O/c3-1(4)12(5)11-8-2-6-9-10-7-2;/h5H2,(H3,3,4)(H,6,7,9,10);1H2
• InChIKey: ZLAGPWONHHROPL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-amino-1-[2-(2H-1,2,3,4-tetrazol-5-yl)diazen-1-yl]guanidine hydrate
• IUPAC Traditional name: 1-amino-1-[2-(2H-1,2,3,4-tetrazol-5-yl)diazen-1-yl]guanidine hydrate
• Synonyms: Tetrazene

Database IDs

• CAS Number: 54410-57-0
• PubChem SID: 162224104
• PubChem CID: 5486788; 5463295
• Chemspider ID: 20129521
• Wikipedia Title: Tetrazene

CALCULATED PROPERTIES

• Acid pKa: 6.08899
• H Acceptors: 9
• H Donor: 4
• LogD (pH = 5.5): -1.7932936
• LogD (pH = 7.4): -1.2098092
• Log P: -1.2162614
• Molar Refractivity: 56.7215 cm^3
• Polarizability: 13.657814 Å^3
• Polar Surface Area: 158.31 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true