1-[[3-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-(4-fluorophenyl)oxiran-2-yl]methyl]-1,2,4-triazole

C18H12F3N3O3 — CID 23729127

IUPAC1-[[3-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-(4-fluorophenyl)oxiran-2-yl]methyl]-1,2,4-triazole
SMILESFc1ccc(C2(Cn3cncn3)OC2c2ccc3c(c2)OC(F)(F)O3)cc1
InChIInChI=1S/C18H12F3N3O3/c19-13-4-2-12(3-5-13)17(8-24-10-22-9-23-24)16(27-17)11-1-6-14-15(7-11)26-18(20,21)25-14/h1-7,9-10,16H,8H2
InChIKeyCDIWLNQMHMNEKW-UHFFFAOYSA-N
MW375.31 g/mol
LogP3.41
Rot. Bonds4

About 1-[[3-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-(4-fluorophenyl)oxiran-2-yl]methyl]-1,2,4-triazole

1-[[3-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-(4-fluorophenyl)oxiran-2-yl]methyl]-1,2,4-triazole (PubChem CID 23729127) has the molecular formula C18H12F3N3O3 and a molecular weight of 375.31 g/mol. Its IUPAC name is 1-[[3-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-(4-fluorophenyl)oxiran-2-yl]methyl]-1,2,4-triazole.

Molecular Properties

Compound Name1-[[3-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-(4-fluorophenyl)oxiran-2-yl]methyl]-1,2,4-triazole
PubChem CID23729127
Molecular FormulaC18H12F3N3O3
Molecular Weight375.31 g/mol
Exact Mass375.08
IUPAC Name1-[[3-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-(4-fluorophenyl)oxiran-2-yl]methyl]-1,2,4-triazole
SMILESFc1ccc(C2(Cn3cncn3)OC2c2ccc3c(c2)OC(F)(F)O3)cc1
InChIInChI=1S/C18H12F3N3O3/c19-13-4-2-12(3-5-13)17(8-24-10-22-9-23-24)16(27-17)11-1-6-14-15(7-11)26-18(20,21)25-14/h1-7,9-10,16H,8H2
InChIKeyCDIWLNQMHMNEKW-UHFFFAOYSA-N
XLogP3.41
TPSA61.70 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.31
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-[[3-(4-chlorophenyl)-2-phenyloxiran-2-yl]methyl]-1,2,4-triazole
CID 13232416
1-[[(2S,3R)-2-(3,4-difluorophenyl)-3-(2-methylphenyl)oxiran-2-yl]methyl]-1,2,4-triazole
CID 86648918
1-[[1-(4-fluorophenyl)cyclobutyl]methyl]-1,2,4-triazole
CID 23274489
1-[[3-(2-chlorophenyl)-2-(4-fluorophenyl)oxolan-2-yl]methyl]-1,2,4-triazole
CID 67814442
1-[[(2R,3S,4R)-2-(2,4-difluorophenyl)-3,4-dimethyloxetan-2-yl]methyl]-1,2,4-triazole
CID 57226351
3-(4-chlorophenyl)-5-(4-fluorophenyl)-2-methyl-3-(1,2,4-triazol-1-ylmethyl)-1,2-oxazolidine
CID 14200000
(4R,5S)-5-(2,4-difluorophenyl)-4-methyl-5-(1,2,4-triazol-1-ylmethyl)-1,3-oxazolidin-2-one
CID 10266430
[2-(4-fluorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methanol
CID 21281912
5-[(4-chlorophenyl)methyl]-2,2-dimethyl-1-(1,2,4-triazol-1-ylmethyl)cyclopentan-1-ol;1-[[(2R,3S)-3-(4-fluorophenyl)-2-(3,4,5-trifluorophenyl)oxiran-2-yl]methyl]-1,2,4-triazole
CID 42609950
1-[[3-(2-chlorophenyl)-2-(4-fluorophenyl)oxiran-2-yl]methyl]-1,2,4-triazole;(E)-oct-3-enoic acid
CID 138505631
1-[[2-(2,4-difluorophenyl)-3-methyl-1,4-oxathian-2-yl]methyl]-1,2,4-triazole
CID 67813564
1-[[3,4-dimethyl-2-[4-(trifluoromethoxy)phenyl]oxetan-2-yl]methyl]-1,2,4-triazole
CID 15008586

Frequently Asked Questions

What is the IUPAC name of 1-[[3-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-(4-fluorophenyl)oxiran-2-yl]methyl]-1,2,4-triazole?
The IUPAC name of 1-[[3-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-(4-fluorophenyl)oxiran-2-yl]methyl]-1,2,4-triazole (CID 23729127) is 1-[[3-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-(4-fluorophenyl)oxiran-2-yl]methyl]-1,2,4-triazole.
What is the SMILES notation for 1-[[3-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-(4-fluorophenyl)oxiran-2-yl]methyl]-1,2,4-triazole?
The canonical SMILES for 1-[[3-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-(4-fluorophenyl)oxiran-2-yl]methyl]-1,2,4-triazole is Fc1ccc(C2(Cn3cncn3)OC2c2ccc3c(c2)OC(F)(F)O3)cc1.
What is the InChIKey of 1-[[3-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-(4-fluorophenyl)oxiran-2-yl]methyl]-1,2,4-triazole?
The InChIKey is CDIWLNQMHMNEKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12F3N3O3/c19-13-4-2-12(3-5-13)17(8-24-10-22-9-23-24)16(27-17)11-1-6-14-15(7-11)26-18(20,21)25-14/h1-7,9-10,16H,8H2.
What are the key properties of 1-[[3-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-(4-fluorophenyl)oxiran-2-yl]methyl]-1,2,4-triazole?
1-[[3-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-(4-fluorophenyl)oxiran-2-yl]methyl]-1,2,4-triazole has a molecular weight of 375.31 g/mol, XLogP of 3.41, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-(4-fluorophenyl)oxiran-2-yl]methyl]-1,2,4-triazole is sourced from PubChem (CID 23729127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).