1-[1-[(2S)-2-(2,4-difluorophenyl)oxiran-2-yl]ethyl]triazole

C12H11F2N3O — CID 57213896

IUPAC1-[1-[(2S)-2-(2,4-difluorophenyl)oxiran-2-yl]ethyl]triazole
SMILESCC(n1ccnn1)[C@@]1(c2ccc(F)cc2F)CO1
InChIInChI=1S/C12H11F2N3O/c1-8(17-5-4-15-16-17)12(7-18-12)10-3-2-9(13)6-11(10)14/h2-6,8H,7H2,1H3/t8?,12-/m1/s1
InChIKeyQXAVQTNVTXGSGT-LESKNEHBSA-N
MW251.24 g/mol
LogP2.04
Rot. Bonds3

About 1-[1-[(2S)-2-(2,4-difluorophenyl)oxiran-2-yl]ethyl]triazole

1-[1-[(2S)-2-(2,4-difluorophenyl)oxiran-2-yl]ethyl]triazole (PubChem CID 57213896) has the molecular formula C12H11F2N3O and a molecular weight of 251.24 g/mol. Its IUPAC name is 1-[1-[(2S)-2-(2,4-difluorophenyl)oxiran-2-yl]ethyl]triazole.

Molecular Properties

Compound Name1-[1-[(2S)-2-(2,4-difluorophenyl)oxiran-2-yl]ethyl]triazole
PubChem CID57213896
Molecular FormulaC12H11F2N3O
Molecular Weight251.24 g/mol
Exact Mass251.09
IUPAC Name1-[1-[(2S)-2-(2,4-difluorophenyl)oxiran-2-yl]ethyl]triazole
SMILESCC(n1ccnn1)[C@@]1(c2ccc(F)cc2F)CO1
InChIInChI=1S/C12H11F2N3O/c1-8(17-5-4-15-16-17)12(7-18-12)10-3-2-9(13)6-11(10)14/h2-6,8H,7H2,1H3/t8?,12-/m1/s1
InChIKeyQXAVQTNVTXGSGT-LESKNEHBSA-N
XLogP2.04
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 ≤ 52.04
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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Related Compounds

1-[(2R,3R)-3-(4-fluorophenyl)-3-(methoxymethoxy)-2-phenylpropyl]triazole
CID 72546693
1-[(2S,3R)-3-(4-fluorophenyl)-3-(methoxymethoxy)-2-phenylpropyl]triazole
CID 72546936
Difluoro[triazol-1-ylmethyl]benzhydrol
CID 129822068
(2S)-2-(2,4-difluorophenyl)-2-[(1R)-1-(1H-pyrazol-1-yl)ethyl]oxirane
CID 15337561
(2S)-2-(2,4-difluorophenyl)-2-[(1R)-1-(1H-1,2,3-triazol-1-yl)ethyl]oxirane
CID 15337566
(2S)-2-(2,4-difluorophenyl)-2-[(1R)-1-(2H-1,2,3-triazol-2-yl)ethyl]oxirane
CID 15337568
1,1-Bis(4-fluorophenyl)-2-(triazol-1-yl)propan-1-ol
CID 20041518
[2-(Triazol-1-yl)-1,1-bis[4-(trifluoromethyl)phenyl]propyl] 2,2,2-trifluoroacetate
CID 53798859
2-(2,4-Difluorophenyl)-3-(triazol-1-yl)propane-1,2-diol
CID 57018629
1-[1-[(2S)-2-(2,4-difluorophenyl)oxiran-2-yl]ethyl]pyrazole
CID 57163158
[1-(3,4-Difluorophenyl)-2-(triazol-1-yl)ethyl] carbamate
CID 57882635
2-(2,4-Difluorophenyl)-4-(4-fluorophenyl)-3-methyl-1-(triazol-1-yl)but-3-en-2-ol
CID 67713595

Frequently Asked Questions

What is the IUPAC name of 1-[1-[(2S)-2-(2,4-difluorophenyl)oxiran-2-yl]ethyl]triazole?
The IUPAC name of 1-[1-[(2S)-2-(2,4-difluorophenyl)oxiran-2-yl]ethyl]triazole (CID 57213896) is 1-[1-[(2S)-2-(2,4-difluorophenyl)oxiran-2-yl]ethyl]triazole.
What is the SMILES notation for 1-[1-[(2S)-2-(2,4-difluorophenyl)oxiran-2-yl]ethyl]triazole?
The canonical SMILES for 1-[1-[(2S)-2-(2,4-difluorophenyl)oxiran-2-yl]ethyl]triazole is CC(n1ccnn1)[C@@]1(c2ccc(F)cc2F)CO1.
What is the InChIKey of 1-[1-[(2S)-2-(2,4-difluorophenyl)oxiran-2-yl]ethyl]triazole?
The InChIKey is QXAVQTNVTXGSGT-LESKNEHBSA-N. The full InChI is InChI=1S/C12H11F2N3O/c1-8(17-5-4-15-16-17)12(7-18-12)10-3-2-9(13)6-11(10)14/h2-6,8H,7H2,1H3/t8?,12-/m1/s1.
What are the key properties of 1-[1-[(2S)-2-(2,4-difluorophenyl)oxiran-2-yl]ethyl]triazole?
1-[1-[(2S)-2-(2,4-difluorophenyl)oxiran-2-yl]ethyl]triazole has a molecular weight of 251.24 g/mol, XLogP of 2.04, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(2S)-2-(2,4-difluorophenyl)oxiran-2-yl]ethyl]triazole is sourced from PubChem (CID 57213896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).