QYOWWJNQQPRWCO-QPUJVOFHSA-N

1 2D Structure

2D Structure

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 Formula	C₁₂H₁₁F₂N₃O
Molecular Weight	251.23 g/mol
XLogP3	1.5
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	3
Exact Mass	251.08701831 g/mol
Monoisotopic Mass	251.08701831 g/mol
Topological Polar Surface Area	43.2 Å²
Heavy Atom Count	18
Formal Charge	0
Complexity	320
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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