1-[[3-(2-chlorophenyl)-2-(2-fluorocyclohexa-1,5-dien-1-yl)oxiran-2-yl]methyl]-1,2,4-triazole

C17H15ClFN3O — CID 143598267

IUPAC1-[[3-(2-chlorophenyl)-2-(2-fluorocyclohexa-1,5-dien-1-yl)oxiran-2-yl]methyl]-1,2,4-triazole
SMILESFC1=C(C2(Cn3cncn3)OC2c2ccccc2Cl)C=CCC1
InChIInChI=1S/C17H15ClFN3O/c18-14-7-3-1-5-12(14)16-17(23-16,9-22-11-20-10-21-22)13-6-2-4-8-15(13)19/h1-3,5-7,10-11,16H,4,8-9H2
InChIKeyXZSQDPFIFWRAIQ-UHFFFAOYSA-N
MW331.78 g/mol
LogP4.02
Rot. Bonds4

About 1-[[3-(2-chlorophenyl)-2-(2-fluorocyclohexa-1,5-dien-1-yl)oxiran-2-yl]methyl]-1,2,4-triazole

1-[[3-(2-chlorophenyl)-2-(2-fluorocyclohexa-1,5-dien-1-yl)oxiran-2-yl]methyl]-1,2,4-triazole (PubChem CID 143598267) has the molecular formula C17H15ClFN3O and a molecular weight of 331.78 g/mol. Its IUPAC name is 1-[[3-(2-chlorophenyl)-2-(2-fluorocyclohexa-1,5-dien-1-yl)oxiran-2-yl]methyl]-1,2,4-triazole.

Molecular Properties

Compound Name1-[[3-(2-chlorophenyl)-2-(2-fluorocyclohexa-1,5-dien-1-yl)oxiran-2-yl]methyl]-1,2,4-triazole
PubChem CID143598267
Molecular FormulaC17H15ClFN3O
Molecular Weight331.78 g/mol
Exact Mass331.09
IUPAC Name1-[[3-(2-chlorophenyl)-2-(2-fluorocyclohexa-1,5-dien-1-yl)oxiran-2-yl]methyl]-1,2,4-triazole
SMILESFC1=C(C2(Cn3cncn3)OC2c2ccccc2Cl)C=CCC1
InChIInChI=1S/C17H15ClFN3O/c18-14-7-3-1-5-12(14)16-17(23-16,9-22-11-20-10-21-22)13-6-2-4-8-15(13)19/h1-3,5-7,10-11,16H,4,8-9H2
InChIKeyXZSQDPFIFWRAIQ-UHFFFAOYSA-N
XLogP4.02
TPSA43.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.78
LogP ≤ 54.02
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-[[(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
1-[[2-(2-chlorophenyl)-3-(2,4-dichlorophenyl)oxiran-2-yl]methyl]-1,2,4-triazole
CID 87405820
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
1-[[(2S,3R)-3-(2-methylphenyl)-2-(2,4,5-trifluorophenyl)oxiran-2-yl]methyl]-1,2,4-triazole
CID 23634496
1-[[(2S,3R)-2-(3,4-difluorophenyl)-3-(2-methylphenyl)oxiran-2-yl]methyl]-1,2,4-triazole
CID 86648918
1-[[3-(4-chlorophenyl)-2-phenyloxiran-2-yl]methyl]-1,2,4-triazole
CID 13232416
1-[[(4S,5R)-5-(2,4-dichlorophenyl)-4-phenyl-1,3-dioxolan-4-yl]methyl]-1,2,4-triazole
CID 3007670
1-[[3-(2-chlorophenyl)-2-(4-fluorophenyl)oxiran-2-yl]methyl]-1,2,4-triazol-4-ium-4-amine
CID 11619086
1-[[3-(2-chlorophenyl)-2-(4-fluorophenyl)oxiran-2-yl]methyl]-1,2,4-triazole;N-[cyano(thiophen-2-yl)methyl]-4-ethyl-2-(ethylamino)-1,3-thiazole-5-carboxamide
CID 87991420
1-[[(2S,3R)-3-(2-chlorophenyl)-2-(2,4-difluorophenyl)oxiran-2-yl]methyl]-5-methylsulfanyl-1,2,4-triazole
CID 86648922
1-[[(2R,3S,4R)-2-(2,6-difluorophenyl)-3,4-dimethyloxetan-2-yl]methyl]-1,2,4-triazole
CID 57078242

Frequently Asked Questions

What is the IUPAC name of 1-[[3-(2-chlorophenyl)-2-(2-fluorocyclohexa-1,5-dien-1-yl)oxiran-2-yl]methyl]-1,2,4-triazole?
The IUPAC name of 1-[[3-(2-chlorophenyl)-2-(2-fluorocyclohexa-1,5-dien-1-yl)oxiran-2-yl]methyl]-1,2,4-triazole (CID 143598267) is 1-[[3-(2-chlorophenyl)-2-(2-fluorocyclohexa-1,5-dien-1-yl)oxiran-2-yl]methyl]-1,2,4-triazole.
What is the SMILES notation for 1-[[3-(2-chlorophenyl)-2-(2-fluorocyclohexa-1,5-dien-1-yl)oxiran-2-yl]methyl]-1,2,4-triazole?
The canonical SMILES for 1-[[3-(2-chlorophenyl)-2-(2-fluorocyclohexa-1,5-dien-1-yl)oxiran-2-yl]methyl]-1,2,4-triazole is FC1=C(C2(Cn3cncn3)OC2c2ccccc2Cl)C=CCC1.
What is the InChIKey of 1-[[3-(2-chlorophenyl)-2-(2-fluorocyclohexa-1,5-dien-1-yl)oxiran-2-yl]methyl]-1,2,4-triazole?
The InChIKey is XZSQDPFIFWRAIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClFN3O/c18-14-7-3-1-5-12(14)16-17(23-16,9-22-11-20-10-21-22)13-6-2-4-8-15(13)19/h1-3,5-7,10-11,16H,4,8-9H2.
What are the key properties of 1-[[3-(2-chlorophenyl)-2-(2-fluorocyclohexa-1,5-dien-1-yl)oxiran-2-yl]methyl]-1,2,4-triazole?
1-[[3-(2-chlorophenyl)-2-(2-fluorocyclohexa-1,5-dien-1-yl)oxiran-2-yl]methyl]-1,2,4-triazole has a molecular weight of 331.78 g/mol, XLogP of 4.02, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-(2-chlorophenyl)-2-(2-fluorocyclohexa-1,5-dien-1-yl)oxiran-2-yl]methyl]-1,2,4-triazole is sourced from PubChem (CID 143598267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).