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Also known as: 241479-73-2, (2r,3s)-2-(2,5-difluorophenyl)-3-methyl-2-[(1h-1,2,4-triazol-1-yl)-methyl]-oxirane, 1-[[(2r,3s)-2-(2,5-difluorophenyl)-3-methyloxiran-2-yl]methyl]-1,2,4-triazole, 1-[[(2r,3s)-2-(2,5-difluorophenyl)-3-methyloxiranyl]methyl]-1h-1,2,4-triazole, Schembl1828222, Zinc34279570
Molecular Formula
C12H11F2N3O
Molecular Weight
251.23  g/mol
InChI Key
QYOWWJNQQPRWCO-QPUJVOFHSA-N

CAS 241479-73-2
1 2D Structure

CAS 241479-73-2

2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
1-[[(2R,3S)-2-(2,5-difluorophenyl)-3-methyloxiran-2-yl]methyl]-1,2,4-triazole
2.1.2 InChI
InChI=1S/C12H11F2N3O/c1-8-12(18-8,5-17-7-15-6-16-17)10-4-9(13)2-3-11(10)14/h2-4,6-8H,5H2,1H3/t8-,12+/m0/s1
2.1.3 InChI Key
QYOWWJNQQPRWCO-QPUJVOFHSA-N
2.1.4 Canonical SMILES
CC1C(O1)(CN2C=NC=N2)C3=C(C=CC(=C3)F)F
2.1.5 Isomeric SMILES
C[C@H]1[C@](O1)(CN2C=NC=N2)C3=C(C=CC(=C3)F)F
2.2 Synonyms
2.2.1 Depositor-Supplied Synonyms

1. 241479-73-2

2. (2r,3s)-2-(2,5-difluorophenyl)-3-methyl-2-[(1h-1,2,4-triazol-1-yl)-methyl]-oxirane

3. 1-[[(2r,3s)-2-(2,5-difluorophenyl)-3-methyloxiran-2-yl]methyl]-1,2,4-triazole

4. 1-[[(2r,3s)-2-(2,5-difluorophenyl)-3-methyloxiranyl]methyl]-1h-1,2,4-triazole

5. Schembl1828222

6. Zinc34279570

7. Bs-51355

8. A854828

9. A1-03608

10. 1-[[(2r,3s)-2-(2,5-difluorophenyl)-3-methyloxiranyl]methyl]-1h-1,2,4-

11. (2r,3s)-2-(2,5-difluorophenyl)-3-methyl-2-[(1h-1,2,4-triazol-1-yl)methyl]oxirane

12. (2r,3s)-2-(2,5-difluorophenyl)-3-methyl-2-[(1h-1,2,4-triazole-1-yl)methyl]oxirane

2.3 Create Date
2006-10-25
3 Chemical and Physical Properties
Molecular Weight 251.23 g/mol
Molecular Formula C12H11F2N3O
XLogP31.5
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count5
Rotatable Bond Count3
Exact Mass251.08701831 g/mol
Monoisotopic Mass251.08701831 g/mol
Topological Polar Surface Area43.2 Ų
Heavy Atom Count18
Formal Charge0
Complexity320
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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