Ethyl 2-(3-chloro-1H-1,2,4-triazol-1-yl)butanoate - CAS 1823462-45-8
Catalog: |
BB052487 |
Product Name: |
Ethyl 2-(3-chloro-1H-1,2,4-triazol-1-yl)butanoate |
CAS: |
1823462-45-8 |
Synonyms: |
Ethyl2-(3-chloro-1H-1,2,4-triazol-1-yl)butanoate |
IUPAC Name: | ethyl 2-(3-chloro-1,2,4-triazol-1-yl)butanoate |
Molecular Weight: | 217.65 |
Molecular Formula: | C8H12ClN3O2 |
Canonical SMILES: | CCC(C(=O)OCC)N1C=NC(=N1)Cl |
InChI: | InChI=1S/C8H12ClN3O2/c1-3-6(7(13)14-4-2)12-5-10-8(9)11-12/h5-6H,3-4H2,1-2H3 |
InChI Key: | YLBCYSQZLLUZFN-UHFFFAOYSA-N |
Complexity: | 203 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 217.0618043 |
Formal Charge: | 0 |
Heavy Atom Count: | 14 |
Hydrogen Bond Acceptor Count: | 4 |
Hydrogen Bond Donor Count: | 0 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 217.0618043 |
Rotatable Bond Count: | 5 |
Topological Polar Surface Area: | 57 |
Undefined Atom Stereocenter Count: | 1 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 2.3 |
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