Methyl-3-(1H-1,2,4-triazole-1-yl)-propionate - CAS 106535-19-7
Catalog: |
BB053417 |
Product Name: |
Methyl-3-(1H-1,2,4-triazole-1-yl)-propionate |
CAS: |
106535-19-7 |
Synonyms: |
1H-1,2,4-Triazole-1-propanoic acid, methyl ester; 3-[1,2,4]Triazol-1-yl-propionic acid methyl ester |
Related CAS: | 1245568-76-6 (monohydrochloride)
|
IUPAC Name: | methyl 3-(1,2,4-triazol-1-yl)propanoate |
Molecular Weight: | 155.15 |
Molecular Formula: | C6H9N3O2 |
Canonical SMILES: | COC(=O)CCN1C=NC=N1 |
InChI: | InChI=1S/C6H9N3O2/c1-11-6(10)2-3-9-5-7-4-8-9/h4-5H,2-3H2,1H3 |
InChI Key: | PVTDBXDIDCTVFV-UHFFFAOYSA-N |
Boiling Point: | 290.1±42.0°C at 760 mmHg |
Purity: | 95% |
Density: | 1.25±0.1 g/cm3 |
Complexity: | 140 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 155.069476538 |
Formal Charge: | 0 |
Heavy Atom Count: | 11 |
Hydrogen Bond Acceptor Count: | 4 |
Hydrogen Bond Donor Count: | 0 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 155.069476538 |
Rotatable Bond Count: | 4 |
Topological Polar Surface Area: | 57 |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | -0.2 |
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