1-[[3-(2-chlorophenyl)-2-(4-fluorophenyl)oxiran-2-yl]methyl]-1,2,4-triazole;(E)-oct-3-enoic acid

C25H27ClFN3O3 — CID 138505631

IUPAC1-[[3-(2-chlorophenyl)-2-(4-fluorophenyl)oxiran-2-yl]methyl]-1,2,4-triazole;(E)-oct-3-enoic acid
SMILESCCCC/C=C/CC(=O)O.Fc1ccc(C2(Cn3cncn3)OC2c2ccccc2Cl)cc1
InChIInChI=1S/C17H13ClFN3O.C8H14O2/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;1-2-3-4-5-6-7-8(9)10/h1-8,10-11,16H,9H2;5-6H,2-4,7H2,1H3,(H,9,10)/b;6-5+
InChIKeyDXGLBCYDTUVOJS-MXDQRGINSA-N
MW471.96 g/mol
LogP5.95
Rot. Bonds9

About 1-[[3-(2-chlorophenyl)-2-(4-fluorophenyl)oxiran-2-yl]methyl]-1,2,4-triazole;(E)-oct-3-enoic acid

1-[[3-(2-chlorophenyl)-2-(4-fluorophenyl)oxiran-2-yl]methyl]-1,2,4-triazole;(E)-oct-3-enoic acid (PubChem CID 138505631) has the molecular formula C25H27ClFN3O3 and a molecular weight of 471.96 g/mol. Its IUPAC name is 1-[[3-(2-chlorophenyl)-2-(4-fluorophenyl)oxiran-2-yl]methyl]-1,2,4-triazole;(E)-oct-3-enoic acid.

Molecular Properties

Compound Name1-[[3-(2-chlorophenyl)-2-(4-fluorophenyl)oxiran-2-yl]methyl]-1,2,4-triazole;(E)-oct-3-enoic acid
PubChem CID138505631
Molecular FormulaC25H27ClFN3O3
Molecular Weight471.96 g/mol
Exact Mass471.17
IUPAC Name1-[[3-(2-chlorophenyl)-2-(4-fluorophenyl)oxiran-2-yl]methyl]-1,2,4-triazole;(E)-oct-3-enoic acid
SMILESCCCC/C=C/CC(=O)O.Fc1ccc(C2(Cn3cncn3)OC2c2ccccc2Cl)cc1
InChIInChI=1S/C17H13ClFN3O.C8H14O2/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;1-2-3-4-5-6-7-8(9)10/h1-8,10-11,16H,9H2;5-6H,2-4,7H2,1H3,(H,9,10)/b;6-5+
InChIKeyDXGLBCYDTUVOJS-MXDQRGINSA-N
XLogP5.95
TPSA80.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.96
LogP ≤ 55.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-[[3-(2-chlorophenyl)-2-(4-fluorophenyl)oxiran-2-yl]methyl]-1,2,4-triazole;(E)-oct-3-enoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[[3-(2-chlorophenyl)-2-(4-fluorophenyl)oxiran-2-yl]methyl]-1,2,4-triazole;(E)-oct-3-enoic acid?
The IUPAC name of 1-[[3-(2-chlorophenyl)-2-(4-fluorophenyl)oxiran-2-yl]methyl]-1,2,4-triazole;(E)-oct-3-enoic acid (CID 138505631) is 1-[[3-(2-chlorophenyl)-2-(4-fluorophenyl)oxiran-2-yl]methyl]-1,2,4-triazole;(E)-oct-3-enoic acid.
What is the SMILES notation for 1-[[3-(2-chlorophenyl)-2-(4-fluorophenyl)oxiran-2-yl]methyl]-1,2,4-triazole;(E)-oct-3-enoic acid?
The canonical SMILES for 1-[[3-(2-chlorophenyl)-2-(4-fluorophenyl)oxiran-2-yl]methyl]-1,2,4-triazole;(E)-oct-3-enoic acid is CCCC/C=C/CC(=O)O.Fc1ccc(C2(Cn3cncn3)OC2c2ccccc2Cl)cc1.
What is the InChIKey of 1-[[3-(2-chlorophenyl)-2-(4-fluorophenyl)oxiran-2-yl]methyl]-1,2,4-triazole;(E)-oct-3-enoic acid?
The InChIKey is DXGLBCYDTUVOJS-MXDQRGINSA-N. The full InChI is InChI=1S/C17H13ClFN3O.C8H14O2/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;1-2-3-4-5-6-7-8(9)10/h1-8,10-11,16H,9H2;5-6H,2-4,7H2,1H3,(H,9,10)/b;6-5+.
What are the key properties of 1-[[3-(2-chlorophenyl)-2-(4-fluorophenyl)oxiran-2-yl]methyl]-1,2,4-triazole;(E)-oct-3-enoic acid?
1-[[3-(2-chlorophenyl)-2-(4-fluorophenyl)oxiran-2-yl]methyl]-1,2,4-triazole;(E)-oct-3-enoic acid has a molecular weight of 471.96 g/mol, XLogP of 5.95, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-(2-chlorophenyl)-2-(4-fluorophenyl)oxiran-2-yl]methyl]-1,2,4-triazole;(E)-oct-3-enoic acid is sourced from PubChem (CID 138505631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).