1-Methyl-5-nitro-1H-1,2,4-triazole - CAS 26621-29-4
Catalog: |
BB076963 |
Product Name: |
1-Methyl-5-nitro-1H-1,2,4-triazole |
CAS: |
26621-29-4 |
Synonyms: |
1H-1,2,4-Triazole, 1-methyl-5-nitro-; 1-Methyl-5-nitro-1H-[1,2,4]triazole |
IUPAC Name: | 1-methyl-5-nitro-1,2,4-triazole |
Molecular Weight: | 128.09 |
Molecular Formula: | C3H4N4O2 |
Canonical SMILES: | CN1C(=NC=N1)[N+](=O)[O-] |
InChI: | InChI=1S/C3H4N4O2/c1-6-3(7(8)9)4-2-5-6/h2H,1H3 |
InChI Key: | CISUDTSLOVHDEZ-UHFFFAOYSA-N |
Boiling Point: | 337.8±25.0°C at 760 mmHg |
Purity: | ≥95% |
Density: | 1.7±0.1 g/cm3 |
Appearance: | Solid |
Storage: | Store at RT under inert atmosphere |
Complexity: | 122 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 128.03342538 |
Formal Charge: | 0 |
Heavy Atom Count: | 9 |
Hydrogen Bond Acceptor Count: | 4 |
Hydrogen Bond Donor Count: | 0 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 128.03342538 |
Rotatable Bond Count: | 0 |
Topological Polar Surface Area: | 76.5 |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 0.2 |
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