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CAS 241479-73-2 manufacturers and suppliers on PharmaCompass

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QYOWWJNQQPRWCO-QPUJVOFHSA-N
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

1 2D Structure

QYOWWJNQQPRWCO-QPUJVOFHSA-N

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
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