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

C17H13ClFN3O — CID 10831124

IUPAC1-[[(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
SMILESF[14c]1[14cH][14cH][14c]([C@@]2(Cn3cncn3)O[C@@H]2c2ccccc2Cl)[14cH][14cH]1
InChIInChI=1S/C17H13ClFN3O/c18-15-4-2-1-3-14(15)16-17(23-16,9-22-11-20-10-21-22)12-5-7-13(19)8-6-12/h1-8,10-11,16H,9H2/t16-,17-/m1/s1/i5+2,6+2,7+2,8+2,12+2,13+2
InChIKeyZMYFCFLJBGAQRS-ZBGQGXMPSA-N
MW341.72 g/mol
LogP3.74
Rot. Bonds4

About 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

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 (PubChem CID 10831124) has the molecular formula C17H13ClFN3O and a molecular weight of 341.72 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[[(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
PubChem CID10831124
Molecular FormulaC17H13ClFN3O
Molecular Weight341.72 g/mol
Exact Mass341.09
IUPAC Name1-[[(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
SMILESF[14c]1[14cH][14cH][14c]([C@@]2(Cn3cncn3)O[C@@H]2c2ccccc2Cl)[14cH][14cH]1
InChIInChI=1S/C17H13ClFN3O/c18-15-4-2-1-3-14(15)16-17(23-16,9-22-11-20-10-21-22)12-5-7-13(19)8-6-12/h1-8,10-11,16H,9H2/t16-,17-/m1/s1/i5+2,6+2,7+2,8+2,12+2,13+2
InChIKeyZMYFCFLJBGAQRS-ZBGQGXMPSA-N
XLogP3.74
TPSA43.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.72
LogP ≤ 53.74
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-[[3-(2-chlorophenyl)-2-(2-fluorocyclohexa-1,5-dien-1-yl)oxiran-2-yl]methyl]-1,2,4-triazole
CID 143598267
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-(4-chlorophenyl)-2-phenyloxiran-2-yl]methyl]-1,2,4-triazole
CID 13232416
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-[[(4S,5R)-5-(2,4-dichlorophenyl)-4-phenyl-1,3-dioxolan-4-yl]methyl]-1,2,4-triazole
CID 3007670
1-[[(2S,3R)-2-(3,4-difluorophenyl)-3-(2-methylphenyl)oxiran-2-yl]methyl]-1,2,4-triazole
CID 86648918
[(2R,4S)-2-(4-chlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methanethiol
CID 10380776
1-[bromo-[3-(2-chlorophenyl)-2-(4-fluorophenyl)oxiran-2-yl]methyl]-1,2,4-triazole
CID 14698979
1-[(2-phenyl-1,3-dioxol-2-yl)methyl]-1,2,4-triazole
CID 156783536
1-[[(2S,3R)-3-(2-chlorophenyl)-2-(4-fluorophenyl)oxiran-2-yl]methyl]-5-ethylsulfanyl-1,2,4-triazole
CID 87222809

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is F[14c]1[14cH][14cH][14c]([C@@]2(Cn3cncn3)O[C@@H]2c2ccccc2Cl)[14cH][14cH]1.
What is the InChIKey of 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?
The InChIKey is ZMYFCFLJBGAQRS-ZBGQGXMPSA-N. The full InChI is InChI=1S/C17H13ClFN3O/c18-15-4-2-1-3-14(15)16-17(23-16,9-22-11-20-10-21-22)12-5-7-13(19)8-6-12/h1-8,10-11,16H,9H2/t16-,17-/m1/s1/i5+2,6+2,7+2,8+2,12+2,13+2.
What are the key properties of 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?
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 has a molecular weight of 341.72 g/mol, XLogP of 3.74, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 10831124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).