5-[[(2S,3S)-2-(2,5-difluorophenyl)-3-methyloxiran-2-yl]methyl]-1H-1,2,4-triazole

C12H11F2N3O — CID 118420685

IUPAC5-[[(2S,3S)-2-(2,5-difluorophenyl)-3-methyloxiran-2-yl]methyl]-1H-1,2,4-triazole
SMILESC[C@@H]1O[C@@]1(Cc1ncn[nH]1)c1cc(F)ccc1F
InChIInChI=1S/C12H11F2N3O/c1-7-12(18-7,5-11-15-6-16-17-11)9-4-8(13)2-3-10(9)14/h2-4,6-7H,5H2,1H3,(H,15,16,17)/t7-,12+/m0/s1
InChIKeyLYCQSJFGLZTOEY-JVXZTZIISA-N
MW251.24 g/mol
LogP1.94
Rot. Bonds3

About 5-[[(2S,3S)-2-(2,5-difluorophenyl)-3-methyloxiran-2-yl]methyl]-1H-1,2,4-triazole

5-[[(2S,3S)-2-(2,5-difluorophenyl)-3-methyloxiran-2-yl]methyl]-1H-1,2,4-triazole (PubChem CID 118420685) has the molecular formula C12H11F2N3O and a molecular weight of 251.24 g/mol. Its IUPAC name is 5-[[(2S,3S)-2-(2,5-difluorophenyl)-3-methyloxiran-2-yl]methyl]-1H-1,2,4-triazole.

Molecular Properties

Compound Name5-[[(2S,3S)-2-(2,5-difluorophenyl)-3-methyloxiran-2-yl]methyl]-1H-1,2,4-triazole
PubChem CID118420685
Molecular FormulaC12H11F2N3O
Molecular Weight251.24 g/mol
Exact Mass251.09
IUPAC Name5-[[(2S,3S)-2-(2,5-difluorophenyl)-3-methyloxiran-2-yl]methyl]-1H-1,2,4-triazole
SMILESC[C@@H]1O[C@@]1(Cc1ncn[nH]1)c1cc(F)ccc1F
InChIInChI=1S/C12H11F2N3O/c1-7-12(18-7,5-11-15-6-16-17-11)9-4-8(13)2-3-10(9)14/h2-4,6-7H,5H2,1H3,(H,15,16,17)/t7-,12+/m0/s1
InChIKeyLYCQSJFGLZTOEY-JVXZTZIISA-N
XLogP1.94
TPSA54.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.24
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[[(2S,3S)-2-(2,5-difluorophenyl)-3-methyloxiran-2-yl]methyl]-1H-1,2,4-triazole?
The IUPAC name of 5-[[(2S,3S)-2-(2,5-difluorophenyl)-3-methyloxiran-2-yl]methyl]-1H-1,2,4-triazole (CID 118420685) is 5-[[(2S,3S)-2-(2,5-difluorophenyl)-3-methyloxiran-2-yl]methyl]-1H-1,2,4-triazole.
What is the SMILES notation for 5-[[(2S,3S)-2-(2,5-difluorophenyl)-3-methyloxiran-2-yl]methyl]-1H-1,2,4-triazole?
The canonical SMILES for 5-[[(2S,3S)-2-(2,5-difluorophenyl)-3-methyloxiran-2-yl]methyl]-1H-1,2,4-triazole is C[C@@H]1O[C@@]1(Cc1ncn[nH]1)c1cc(F)ccc1F.
What is the InChIKey of 5-[[(2S,3S)-2-(2,5-difluorophenyl)-3-methyloxiran-2-yl]methyl]-1H-1,2,4-triazole?
The InChIKey is LYCQSJFGLZTOEY-JVXZTZIISA-N. The full InChI is InChI=1S/C12H11F2N3O/c1-7-12(18-7,5-11-15-6-16-17-11)9-4-8(13)2-3-10(9)14/h2-4,6-7H,5H2,1H3,(H,15,16,17)/t7-,12+/m0/s1.
What are the key properties of 5-[[(2S,3S)-2-(2,5-difluorophenyl)-3-methyloxiran-2-yl]methyl]-1H-1,2,4-triazole?
5-[[(2S,3S)-2-(2,5-difluorophenyl)-3-methyloxiran-2-yl]methyl]-1H-1,2,4-triazole has a molecular weight of 251.24 g/mol, XLogP of 1.94, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(2S,3S)-2-(2,5-difluorophenyl)-3-methyloxiran-2-yl]methyl]-1H-1,2,4-triazole is sourced from PubChem (CID 118420685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).