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CAS 241479-75-4

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Also known as: 241479-75-4, (alphar,betar)-beta-(2,5-difluorophenyl)-beta-hydroxy-alpha-methyl-1h-1,2,4-triazole-1-butanamide, (2r,3r)-3-(2,5-difluorophenyl)-3-hydroxy-2-methyl-4-(1,2,4-triazol-1-yl)butanamide, Schembl3372668, Dtxsid201134202, Mfcd28404609

Molecular Formula

C₁₃H₁₄F₂N₄O₂

Molecular Weight

296.27 g/mol

InChI Key

ARTKJILLNLYJNZ-ISVAXAHUSA-N

1 2D Structure

CAS 241479-75-4

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)butanamide

2.1.2 InChI

InChI=1S/C13H14F2N4O2/c1-8(12(16)20)13(21,5-19-7-17-6-18-19)10-4-9(14)2-3-11(10)15/h2-4,6-8,21H,5H2,1H3,(H2,16,20)/t8-,13+/m0/s1

2.1.3 InChI Key

ARTKJILLNLYJNZ-ISVAXAHUSA-N

2.1.4 Canonical SMILES

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

2.1.5 Isomeric SMILES

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

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 241479-75-4

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

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

4. Schembl3372668

5. Dtxsid201134202

6. Mfcd28404609

7. Akos027252682

8. Zinc144692595

9. Ds-10268

10. Cs-0158221

11. A918764

12. (2r,3r)-3-(2,5-difluoro-phenyl)-3-hydroxy-2-methyl-4-[1,2,4]triazol-1-yl-butyramide

2.3 Create Date

2012-08-19

3 Chemical and Physical Properties

Molecular Formula	C₁₃H₁₄F₂N₄O₂
Molecular Weight	296.27 g/mol
XLogP3	0.2
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	5
Exact Mass	296.10848203 g/mol
Monoisotopic Mass	296.10848203 g/mol
Topological Polar Surface Area	94 Å²
Heavy Atom Count	21
Formal Charge	0
Complexity	387
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