3-(3-Chloro-1H-1,2,4-triazol-1-yl)propanoic acid - CAS 1400144-81-1
Catalog: |
BB050782 |
Product Name: |
3-(3-Chloro-1H-1,2,4-triazol-1-yl)propanoic acid |
CAS: |
1400144-81-1 |
Synonyms: |
1H-1,2,4-Triazole-1-propanoic acid, 3-chloro-; 3-(3-Chloro-[1,2,4]triazol-1-yl)-propionic acid |
IUPAC Name: | 3-(3-chloro-1,2,4-triazol-1-yl)propanoic acid |
Molecular Weight: | 175.57 |
Molecular Formula: | C5H6ClN3O2 |
Canonical SMILES: | C1=NC(=NN1CCC(=O)O)Cl |
InChI: | InChI=1S/C5H6ClN3O2/c6-5-7-3-9(8-5)2-1-4(10)11/h3H,1-2H2,(H,10,11) |
InChI Key: | FZTWLJPHCFFRFI-UHFFFAOYSA-N |
Boiling Point: | 421.0±47.0°C (Predicted) |
Purity: | ≥95% |
Density: | 1.61±0.1 g/cm3 (Predicted) |
Complexity: | 155 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 175.0148541 |
Formal Charge: | 0 |
Heavy Atom Count: | 11 |
Hydrogen Bond Acceptor Count: | 4 |
Hydrogen Bond Donor Count: | 1 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 175.0148541 |
Rotatable Bond Count: | 3 |
Topological Polar Surface Area: | 68 |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 0.4 |
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