3-[5-(Difluoromethyl)-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]propanoic acid - CAS 1018151-04-6
Catalog: |
BB042914 |
Product Name: |
3-[5-(Difluoromethyl)-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]propanoic acid |
CAS: |
1018151-04-6 |
Synonyms: |
3-(5-(Difluoromethyl)-7-oxo-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)propanoic acid; SBB026594; STK353516; AKOS005168634; 3-[5-(Difluoromethyl)-7-oxo-4H,7H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]propanoic acid |
IUPAC Name: | 3-[5-(difluoromethyl)-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]propanoic acid |
Description: | 3-[5-(Difluoromethyl)-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]propanoic acid (CAS# 1018151-04-6 ) is a useful research chemical. |
Molecular Weight: | 258.18 |
Molecular Formula: | C9H8F2N4O3 |
Canonical SMILES: | C1=C(N=C2N=C(NN2C1=O)CCC(=O)O)C(F)F |
InChI: | InChI=1S/C9H8F2N4O3/c10-8(11)4-3-6(16)15-9(12-4)13-5(14-15)1-2-7(17)18/h3,8H,1-2H2,(H,17,18)(H,12,13,14) |
InChI Key: | RYZPHVTUDAZDQB-UHFFFAOYSA-N |
Complexity: | 498 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 258.05644645 |
Formal Charge: | 0 |
Heavy Atom Count: | 18 |
Hydrogen Bond Acceptor Count: | 6 |
Hydrogen Bond Donor Count: | 2 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 258.05644645 |
Rotatable Bond Count: | 4 |
Topological Polar Surface Area: | 94.4 |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | -0.8 |
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