1-[bromo-[3-(2-chlorophenyl)-2-(4-fluorophenyl)oxiran-2-yl]methyl]-1,2,4-triazole

C17H12BrClFN3O — CID 14698979

IUPAC1-[bromo-[3-(2-chlorophenyl)-2-(4-fluorophenyl)oxiran-2-yl]methyl]-1,2,4-triazole
SMILESFc1ccc(C2(C(Br)n3cncn3)OC2c2ccccc2Cl)cc1
InChIInChI=1S/C17H12BrClFN3O/c18-16(23-10-21-9-22-23)17(11-5-7-12(20)8-6-11)15(24-17)13-3-1-2-4-14(13)19/h1-10,15-16H
InChIKeyXSGRCPWKUWRSQS-UHFFFAOYSA-N
MW408.66 g/mol
LogP4.63
Rot. Bonds4

About 1-[bromo-[3-(2-chlorophenyl)-2-(4-fluorophenyl)oxiran-2-yl]methyl]-1,2,4-triazole

1-[bromo-[3-(2-chlorophenyl)-2-(4-fluorophenyl)oxiran-2-yl]methyl]-1,2,4-triazole (PubChem CID 14698979) has the molecular formula C17H12BrClFN3O and a molecular weight of 408.66 g/mol. Its IUPAC name is 1-[bromo-[3-(2-chlorophenyl)-2-(4-fluorophenyl)oxiran-2-yl]methyl]-1,2,4-triazole.

Molecular Properties

Compound Name1-[bromo-[3-(2-chlorophenyl)-2-(4-fluorophenyl)oxiran-2-yl]methyl]-1,2,4-triazole
PubChem CID14698979
Molecular FormulaC17H12BrClFN3O
Molecular Weight408.66 g/mol
Exact Mass406.98
IUPAC Name1-[bromo-[3-(2-chlorophenyl)-2-(4-fluorophenyl)oxiran-2-yl]methyl]-1,2,4-triazole
SMILESFc1ccc(C2(C(Br)n3cncn3)OC2c2ccccc2Cl)cc1
InChIInChI=1S/C17H12BrClFN3O/c18-16(23-10-21-9-22-23)17(11-5-7-12(20)8-6-11)15(24-17)13-3-1-2-4-14(13)19/h1-10,15-16H
InChIKeyXSGRCPWKUWRSQS-UHFFFAOYSA-N
XLogP4.63
TPSA43.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.66
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 1-[chloro-[(2S,3S)-3-(2-chlorophenyl)-2-(4-fluorophenyl)oxiran-2-yl]methyl]imidazole-4-carboxylate
CID 88507484
3-(2-chlorophenyl)-2-(4-fluorophenyl)-2-methyloxirane
CID 22364625
1-[[3-(2-chlorophenyl)-2-(4-fluorophenyl)oxolan-2-yl]methyl]-1,2,4-triazole
CID 67814442
1-[[3-(2-chlorophenyl)-2-(4-fluorophenyl)oxiran-2-yl]methyl]-1,2,4-triazole;(E)-oct-3-enoic acid
CID 138505631
(2S,3S)-3-(2-chlorophenyl)-2-(4-fluorophenyl)oxirane-2-carbaldehyde
CID 14698971
1-[[(2S,3R)-3-(2-chlorophenyl)-2-(4-fluorophenyl)oxiran-2-yl]methyl]-5-ethylsulfanyl-1,2,4-triazole
CID 87222809
1-[[3-(2-chlorophenyl)-2-(4-fluorophenyl)oxiran-2-yl]methyl]-1,2,4-triazol-4-ium-4-amine
CID 11619086
5-butan-2-ylsulfanyl-1-[[(2S,3S)-3-(2-chlorophenyl)-2-(4-fluorophenyl)oxiran-2-yl]methyl]-1,2,4-triazole
CID 87319492
4-amino-5-(2-chlorophenyl)-2-[[(2S,3S)-3-(2-chlorophenyl)-2-(4-fluorophenyl)oxiran-2-yl]methyl]-1,2,4-triazole-3-thione
CID 89156615
5-butylsulfanyl-1-[[(2R,3R)-3-(2-chlorophenyl)-2-(4-fluorophenyl)oxiran-2-yl]methyl]-1,2,4-triazole
CID 87319357
1-[[(2R,3S)-3-(2-chlorophenyl)-2-(4-fluorophenyl)oxiran-2-yl]methyl]-5-pentylsulfanyl-1,2,4-triazole
CID 87318985
1-[[(2S,3R)-3-(2-chlorophenyl)-2-(4-fluoro(1,2,3,4,5,6-14C6)cyclohexa-1,3,5-trien-1-yl)oxiran-2-yl]methyl]-1,2,4-triazole
CID 10831124

Frequently Asked Questions

What is the IUPAC name of 1-[bromo-[3-(2-chlorophenyl)-2-(4-fluorophenyl)oxiran-2-yl]methyl]-1,2,4-triazole?
The IUPAC name of 1-[bromo-[3-(2-chlorophenyl)-2-(4-fluorophenyl)oxiran-2-yl]methyl]-1,2,4-triazole (CID 14698979) is 1-[bromo-[3-(2-chlorophenyl)-2-(4-fluorophenyl)oxiran-2-yl]methyl]-1,2,4-triazole.
What is the SMILES notation for 1-[bromo-[3-(2-chlorophenyl)-2-(4-fluorophenyl)oxiran-2-yl]methyl]-1,2,4-triazole?
The canonical SMILES for 1-[bromo-[3-(2-chlorophenyl)-2-(4-fluorophenyl)oxiran-2-yl]methyl]-1,2,4-triazole is Fc1ccc(C2(C(Br)n3cncn3)OC2c2ccccc2Cl)cc1.
What is the InChIKey of 1-[bromo-[3-(2-chlorophenyl)-2-(4-fluorophenyl)oxiran-2-yl]methyl]-1,2,4-triazole?
The InChIKey is XSGRCPWKUWRSQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12BrClFN3O/c18-16(23-10-21-9-22-23)17(11-5-7-12(20)8-6-11)15(24-17)13-3-1-2-4-14(13)19/h1-10,15-16H.
What are the key properties of 1-[bromo-[3-(2-chlorophenyl)-2-(4-fluorophenyl)oxiran-2-yl]methyl]-1,2,4-triazole?
1-[bromo-[3-(2-chlorophenyl)-2-(4-fluorophenyl)oxiran-2-yl]methyl]-1,2,4-triazole has a molecular weight of 408.66 g/mol, XLogP of 4.63, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[bromo-[3-(2-chlorophenyl)-2-(4-fluorophenyl)oxiran-2-yl]methyl]-1,2,4-triazole is sourced from PubChem (CID 14698979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).