CAS 483340-19-8

1 2D Structure

CAS 483340-19-8

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(2R,3R)-3-(2,5-difluorophenyl)-3-hydroxy-2-methyl-4-(1,2,4-triazol-1-yl)butanoic acid

2.1.2 InChI

InChI=1S/C13H13F2N3O3/c1-8(12(19)20)13(21,5-18-7-16-6-17-18)10-4-9(14)2-3-11(10)15/h2-4,6-8,21H,5H2,1H3,(H,19,20)/t8-,13+/m0/s1

2.1.3 InChI Key

JPGBTELGZZSFFQ-ISVAXAHUSA-N

2.1.4 Canonical SMILES

CC(C(=O)O)C(CN1C=NC=N1)(C2=C(C=CC(=C2)F)F)O

2.1.5 Isomeric SMILES

C[C@@H](C(=O)O)[C@](CN1C=NC=N1)(C2=C(C=CC(=C2)F)F)O

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 483340-19-8

2. (alphar,betar)-beta-(2,5-difluorophenyl)-beta-hydroxy-alpha-methyl-1h-1,2,4-triazole-1-butanoic Acid

3. (2r,3r)-3-(2,5-difluorophenyl)-3-hydroxy-2-methyl-4-(1,2,4-triazol-1-yl)butanoic Acid

4. Schembl3371298

5. Mfcd28404610

6. Zinc144690116

7. As-74729

8. Cs-0158279

9. A913921

10. (2r,3r)-3-(2,5-difluorophenyl)-3-hydroxy-2-methyl-4-(1h-1,2,4-triazol-1-yl)butanoicacid

11. (2r,3r)-3-(2,5-difluorophenyl)-3-hydroxy-2-methyl-4-[1,2,4]-triazol-1-yl-butyric Acid

12. (2r,3r)-2-methyl-3-hydroxy-3-(2,5-difluorophenyl)-4-(1h-1,2,4-triazole-1-yl)butanoic Acid

2.3 Create Date

2007-12-05

3 Chemical and Physical Properties

Molecular Formula	C₁₃H₁₃F₂N₃O₃
Molecular Weight	297.26 g/mol
XLogP3	0.9
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	5
Exact Mass	297.09249761 g/mol
Monoisotopic Mass	297.09249761 g/mol
Topological Polar Surface Area	88.2 Å²
Heavy Atom Count	21
Formal Charge	0
Complexity	388
Isotope Atom Count	0
Defined Atom Stereocenter Count	2
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

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