2-(1-Ethyl-1H-1,2,4-triazol-5-yl)acetic acid - CAS 1192539-82-4
Catalog: |
BB050850 |
Product Name: |
2-(1-Ethyl-1H-1,2,4-triazol-5-yl)acetic acid |
CAS: |
1192539-82-4 |
Synonyms: |
(1-ethyl-1H-1,2,4-triazol-5-yl)acetic acid; 1H-1,2,4-Triazole-5-acetic acid, 1-ethyl- |
IUPAC Name: | 2-(2-ethyl-1,2,4-triazol-3-yl)acetic acid |
Molecular Weight: | 155.15 |
Molecular Formula: | C6H9N3O2 |
Canonical SMILES: | CCN1C(=NC=N1)CC(=O)O |
InChI: | InChI=1S/C6H9N3O2/c1-2-9-5(3-6(10)11)7-4-8-9/h4H,2-3H2,1H3,(H,10,11) |
InChI Key: | GYAXJCJCAAMITC-UHFFFAOYSA-N |
Boiling Point: | 382.5±44.0°C (Predicted) |
Purity: | ≥95% |
Density: | 1.35±0.1 g/cm3 (Predicted) |
Complexity: | 151 |
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: | 1 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 155.069476538 |
Rotatable Bond Count: | 3 |
Topological Polar Surface Area: | 68 |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | -0.2 |
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