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

C12H11F2N3O — CID 86757717

IUPAC1-[[(2R,3S)-2-(2,3-difluorophenyl)-3-methyloxiran-2-yl]methyl]-1,2,4-triazole
SMILESC[C@@H]1O[C@@]1(Cn1cncn1)c1cccc(F)c1F
InChIInChI=1S/C12H11F2N3O/c1-8-12(18-8,5-17-7-15-6-16-17)9-3-2-4-10(13)11(9)14/h2-4,6-8H,5H2,1H3/t8-,12+/m0/s1
InChIKeyPTEUYZHZZCBLAA-QPUJVOFHSA-N
MW251.24 g/mol
LogP1.87
Rot. Bonds3

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

1-[[(2R,3S)-2-(2,3-difluorophenyl)-3-methyloxiran-2-yl]methyl]-1,2,4-triazole (PubChem CID 86757717) has the molecular formula C12H11F2N3O and a molecular weight of 251.24 g/mol. Its IUPAC name is 1-[[(2R,3S)-2-(2,3-difluorophenyl)-3-methyloxiran-2-yl]methyl]-1,2,4-triazole.

Molecular Properties

Compound Name1-[[(2R,3S)-2-(2,3-difluorophenyl)-3-methyloxiran-2-yl]methyl]-1,2,4-triazole
PubChem CID86757717
Molecular FormulaC12H11F2N3O
Molecular Weight251.24 g/mol
Exact Mass251.09
IUPAC Name1-[[(2R,3S)-2-(2,3-difluorophenyl)-3-methyloxiran-2-yl]methyl]-1,2,4-triazole
SMILESC[C@@H]1O[C@@]1(Cn1cncn1)c1cccc(F)c1F
InChIInChI=1S/C12H11F2N3O/c1-8-12(18-8,5-17-7-15-6-16-17)9-3-2-4-10(13)11(9)14/h2-4,6-8H,5H2,1H3/t8-,12+/m0/s1
InChIKeyPTEUYZHZZCBLAA-QPUJVOFHSA-N
XLogP1.87
TPSA43.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.24
LogP ≤ 51.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 1-[[(2R,3S)-2-(2,3-difluorophenyl)-3-methyloxiran-2-yl]methyl]-1,2,4-triazole?
The IUPAC name of 1-[[(2R,3S)-2-(2,3-difluorophenyl)-3-methyloxiran-2-yl]methyl]-1,2,4-triazole (CID 86757717) is 1-[[(2R,3S)-2-(2,3-difluorophenyl)-3-methyloxiran-2-yl]methyl]-1,2,4-triazole.
What is the SMILES notation for 1-[[(2R,3S)-2-(2,3-difluorophenyl)-3-methyloxiran-2-yl]methyl]-1,2,4-triazole?
The canonical SMILES for 1-[[(2R,3S)-2-(2,3-difluorophenyl)-3-methyloxiran-2-yl]methyl]-1,2,4-triazole is C[C@@H]1O[C@@]1(Cn1cncn1)c1cccc(F)c1F.
What is the InChIKey of 1-[[(2R,3S)-2-(2,3-difluorophenyl)-3-methyloxiran-2-yl]methyl]-1,2,4-triazole?
The InChIKey is PTEUYZHZZCBLAA-QPUJVOFHSA-N. The full InChI is InChI=1S/C12H11F2N3O/c1-8-12(18-8,5-17-7-15-6-16-17)9-3-2-4-10(13)11(9)14/h2-4,6-8H,5H2,1H3/t8-,12+/m0/s1.
What are the key properties of 1-[[(2R,3S)-2-(2,3-difluorophenyl)-3-methyloxiran-2-yl]methyl]-1,2,4-triazole?
1-[[(2R,3S)-2-(2,3-difluorophenyl)-3-methyloxiran-2-yl]methyl]-1,2,4-triazole has a molecular weight of 251.24 g/mol, XLogP of 1.87, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(2R,3S)-2-(2,3-difluorophenyl)-3-methyloxiran-2-yl]methyl]-1,2,4-triazole is sourced from PubChem (CID 86757717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).