1,2,4-Triazol-3-one - CAS 4045-72-1
Catalog: |
BB054236 |
Product Name: |
1,2,4-Triazol-3-one |
CAS: |
4045-72-1 |
Synonyms: |
3H-1,2,4-Triazol-3-one; 1,2,4-Triazol-5-One; Dihydro-3H-1,2,4-triazol-3-one; 1,2-Dihydro-3H-1,2,4-triazole-3-one |
IUPAC Name: | 1,2,4-triazol-3-one |
Molecular Weight: | 83.05 |
Molecular Formula: | C2HN3O |
Canonical SMILES: | C1=NC(=O)N=N1 |
InChI: | InChI=1S/C2HN3O/c6-2-3-1-4-5-2/h1H |
InChI Key: | MDTUWBLTRPRXBX-UHFFFAOYSA-N |
Boiling Point: | 108.6±23.0°C at 760 mmHg |
Purity: | ≥95% |
Density: | 1.8±0.1 g/cm3 |
Complexity: | 125 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 83.011961664 |
Formal Charge: | 0 |
Heavy Atom Count: | 6 |
Hydrogen Bond Acceptor Count: | 1 |
Hydrogen Bond Donor Count: | 0 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 83.011961664 |
Rotatable Bond Count: | 0 |
Topological Polar Surface Area: | 54.2 |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 0.3 |
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