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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

CAS 241479-75-4
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 Weight 296.27 g/mol
Molecular Formula C13H14F2N4O2
XLogP30.2
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count6
Rotatable Bond Count5
Exact Mass296.10848203 g/mol
Monoisotopic Mass296.10848203 g/mol
Topological Polar Surface Area94 Ų
Heavy Atom Count21
Formal Charge0
Complexity387
Isotope Atom Count0
Defined Atom Stereocenter Count2
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count1

BUILDING BLOCK

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