5-(trifluoromethyl)-1H-1,2,4-triazole-3-carboxylic acid - CAS 944897-41-0
Catalog: |
BB041347 |
Product Name: |
5-(trifluoromethyl)-1H-1,2,4-triazole-3-carboxylic acid |
CAS: |
944897-41-0 |
Synonyms: |
5-(trifluoromethyl)-1H-1,2,4-triazole-3-carboxylic acid; 5-(trifluoromethyl)-1H-1,2,4-triazole-3-carboxylic acid |
IUPAC Name: | 5-(trifluoromethyl)-1H-1,2,4-triazole-3-carboxylic acid |
Description: | 5-Trifluoromethyl-1H-1,2,4-triazole-3-carboxylic Acid was used in the synthetic preparations of neprilysin inhibitors. |
Molecular Weight: | 181.074 |
Molecular Formula: | C4H2F3N3O2 |
Canonical SMILES: | C1(=NNC(=N1)C(F)(F)F)C(=O)O |
InChI: | InChI=1S/C4H2F3N3O2/c5-4(6,7)3-8-1(2(11)12)9-10-3/h(H,11,12)(H,8,9,10) |
InChI Key: | LFQNIGPMFGXDDD-UHFFFAOYSA-N |
LogP: | 0.52170 |
Publication Number | Title | Priority Date |
CN-1054595-A | 1,2,4-triazole derivative preparation method | 19850715 |
Complexity: | 195 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 181.0099108 |
Formal Charge: | 0 |
Heavy Atom Count: | 12 |
Hydrogen Bond Acceptor Count: | 7 |
Hydrogen Bond Donor Count: | 2 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 181.0099108 |
Rotatable Bond Count: | 1 |
Topological Polar Surface Area: | 78.9 |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 0.8 |
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