1-(5-amino-1H-1,2,3,4-tetrazol-1-yl)propan-2-one

• ChemBase ID: 307689
• Molecular Formular: C4H7N5O
• Molecular Mass: 141.13128
• Monoisotopic Mass: 141.06505987
• SMILES: n1(c(nnn1)N)CC(=O)C
• Canonical SMILES: CC(=O)Cn1nnnc1N
• InChI: InChI=1S/C4H7N5O/c1-3(10)2-9-4(5)6-7-8-9/h2H2,1H3,(H2,5,6,8)
• InChIKey: QVEHLATVHQUESH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(5-amino-1H-1,2,3,4-tetrazol-1-yl)propan-2-one
• IUPAC Traditional name: 1-(5-amino-1,2,3,4-tetrazol-1-yl)propan-2-one
• Synonyms: 1-(5-amino-1H-tetrazol-1-yl)acetone

Database IDs

• CAS Number: 25828-06-2
• MDL Number: MFCD08691648

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.984356
• LogD (pH = 7.4): -0.98435545
• Log P: -0.9843554
• Molar Refractivity: 47.344 cm^3
• Polarizability: 12.283079 Å^3
• Polar Surface Area: 86.69 Å^2