4,5-Dimethyl-4H-1,2,4-triazole-3-acetic Acid - CAS 1249613-07-7
Catalog: |
BB066817 |
Product Name: |
4,5-Dimethyl-4H-1,2,4-triazole-3-acetic Acid |
CAS: |
1249613-07-7 |
Synonyms: |
2-(4,5-Dimethyl-4H-1,2,4-triazol-3-yl)acetic acid; 4,5-Dimethyl-4H-1,2,4-triazole-3-acetic Acid; 2-(4,5-dimethyl-1,2,4-triazol-3-yl)acetic acid; 2-(dimethyl-4H-1,2,4-triazol-3-yl)acetic acid |
IUPAC Name: | 2-(4,5-dimethyl-1,2,4-triazol-3-yl)acetic acid |
Description: | 4,5-Dimethyl-4H-1,2,4-triazole-3-acetic Acid is a useful synthetic intermediate. |
Molecular Weight: | 155.15 |
Molecular Formula: | C6H9N3O2 |
Canonical SMILES: | CC1=NN=C(N1C)CC(=O)O |
InChI: | InChI=1S/C6H9N3O2/c1-4-7-8-5(9(4)2)3-6(10)11/h3H2,1-2H3,(H,10,11) |
InChI Key: | NPBCPHCTDOTRLH-UHFFFAOYSA-N |
Complexity: | 162 |
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: | 2 |
Topological Polar Surface Area: | 68Ų |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | -0.7 |
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