5-(Chloromethyl)-1-ethyl-1H-1,2,4-triazole - CAS 252750-52-0
Catalog: |
BB050848 |
Product Name: |
5-(Chloromethyl)-1-ethyl-1H-1,2,4-triazole |
CAS: |
252750-52-0 |
Synonyms: |
1H-1,2,4-Triazole, 5-(chloromethyl)-1-ethyl- |
IUPAC Name: | 5-(chloromethyl)-1-ethyl-1,2,4-triazole |
Molecular Weight: | 145.59 |
Molecular Formula: | C5H8ClN3 |
Canonical SMILES: | CCN1C(=NC=N1)CCl |
InChI: | InChI=1S/C5H8ClN3/c1-2-9-5(3-6)7-4-8-9/h4H,2-3H2,1H3 |
InChI Key: | KLWMDJXWPBWTLD-UHFFFAOYSA-N |
Boiling Point: | 259.8±42.0°C at 760 mmHg |
Density: | 1.3±0.1 g/cm3 |
Complexity: | 88.3 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 145.040675 |
Formal Charge: | 0 |
Heavy Atom Count: | 9 |
Hydrogen Bond Acceptor Count: | 2 |
Hydrogen Bond Donor Count: | 0 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 145.040675 |
Rotatable Bond Count: | 2 |
Topological Polar Surface Area: | 30.7 |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 0.7 |
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