4-[3-[2-[2-[2-[4-(2-chlorophenyl)-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]ethenyl]oxiran-2-yl]hydrazinyl]oxiran-2-yl]-1H-pyridin-2-one

C25H20ClFN6O3 — CID 123685703

IUPAC4-[3-[2-[2-[2-[4-(2-chlorophenyl)-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]ethenyl]oxiran-2-yl]hydrazinyl]oxiran-2-yl]-1H-pyridin-2-one
SMILESO=c1cc(C2OC2NNC2(C=Cc3nnc(-c4ccc(F)cc4)n3-c3ccccc3Cl)CO2)cc[nH]1
InChIInChI=1S/C25H20ClFN6O3/c26-18-3-1-2-4-19(18)33-20(29-30-23(33)15-5-7-17(27)8-6-15)9-11-25(14-35-25)32-31-24-22(36-24)16-10-12-28-21(34)13-16/h1-13,22,24,31-32H,14H2,(H,28,34)
InChIKeyJXZFZOZTBRUYJU-UHFFFAOYSA-N
MW506.93 g/mol
LogP3.35
Rot. Bonds8

About 4-[3-[2-[2-[2-[4-(2-chlorophenyl)-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]ethenyl]oxiran-2-yl]hydrazinyl]oxiran-2-yl]-1H-pyridin-2-one

4-[3-[2-[2-[2-[4-(2-chlorophenyl)-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]ethenyl]oxiran-2-yl]hydrazinyl]oxiran-2-yl]-1H-pyridin-2-one (PubChem CID 123685703) has the molecular formula C25H20ClFN6O3 and a molecular weight of 506.93 g/mol. Its IUPAC name is 4-[3-[2-[2-[2-[4-(2-chlorophenyl)-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]ethenyl]oxiran-2-yl]hydrazinyl]oxiran-2-yl]-1H-pyridin-2-one.

Molecular Properties

Compound Name4-[3-[2-[2-[2-[4-(2-chlorophenyl)-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]ethenyl]oxiran-2-yl]hydrazinyl]oxiran-2-yl]-1H-pyridin-2-one
PubChem CID123685703
Molecular FormulaC25H20ClFN6O3
Molecular Weight506.93 g/mol
Exact Mass506.13
IUPAC Name4-[3-[2-[2-[2-[4-(2-chlorophenyl)-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]ethenyl]oxiran-2-yl]hydrazinyl]oxiran-2-yl]-1H-pyridin-2-one
SMILESO=c1cc(C2OC2NNC2(C=Cc3nnc(-c4ccc(F)cc4)n3-c3ccccc3Cl)CO2)cc[nH]1
InChIInChI=1S/C25H20ClFN6O3/c26-18-3-1-2-4-19(18)33-20(29-30-23(33)15-5-7-17(27)8-6-15)9-11-25(14-35-25)32-31-24-22(36-24)16-10-12-28-21(34)13-16/h1-13,22,24,31-32H,14H2,(H,28,34)
InChIKeyJXZFZOZTBRUYJU-UHFFFAOYSA-N
XLogP3.35
TPSA112.69 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.93
LogP ≤ 53.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 4-[3-[2-[2-[2-[4-(2-chlorophenyl)-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]ethenyl]oxiran-2-yl]hydrazinyl]oxiran-2-yl]-1H-pyridin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[2-[2-[2-[4-(2-chlorophenyl)-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]ethenyl]oxiran-2-yl]hydrazinyl]oxiran-2-yl]-1H-pyridin-2-one?
The IUPAC name of 4-[3-[2-[2-[2-[4-(2-chlorophenyl)-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]ethenyl]oxiran-2-yl]hydrazinyl]oxiran-2-yl]-1H-pyridin-2-one (CID 123685703) is 4-[3-[2-[2-[2-[4-(2-chlorophenyl)-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]ethenyl]oxiran-2-yl]hydrazinyl]oxiran-2-yl]-1H-pyridin-2-one.
What is the SMILES notation for 4-[3-[2-[2-[2-[4-(2-chlorophenyl)-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]ethenyl]oxiran-2-yl]hydrazinyl]oxiran-2-yl]-1H-pyridin-2-one?
The canonical SMILES for 4-[3-[2-[2-[2-[4-(2-chlorophenyl)-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]ethenyl]oxiran-2-yl]hydrazinyl]oxiran-2-yl]-1H-pyridin-2-one is O=c1cc(C2OC2NNC2(C=Cc3nnc(-c4ccc(F)cc4)n3-c3ccccc3Cl)CO2)cc[nH]1.
What is the InChIKey of 4-[3-[2-[2-[2-[4-(2-chlorophenyl)-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]ethenyl]oxiran-2-yl]hydrazinyl]oxiran-2-yl]-1H-pyridin-2-one?
The InChIKey is JXZFZOZTBRUYJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20ClFN6O3/c26-18-3-1-2-4-19(18)33-20(29-30-23(33)15-5-7-17(27)8-6-15)9-11-25(14-35-25)32-31-24-22(36-24)16-10-12-28-21(34)13-16/h1-13,22,24,31-32H,14H2,(H,28,34).
What are the key properties of 4-[3-[2-[2-[2-[4-(2-chlorophenyl)-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]ethenyl]oxiran-2-yl]hydrazinyl]oxiran-2-yl]-1H-pyridin-2-one?
4-[3-[2-[2-[2-[4-(2-chlorophenyl)-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]ethenyl]oxiran-2-yl]hydrazinyl]oxiran-2-yl]-1H-pyridin-2-one has a molecular weight of 506.93 g/mol, XLogP of 3.35, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[2-[2-[2-[4-(2-chlorophenyl)-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]ethenyl]oxiran-2-yl]hydrazinyl]oxiran-2-yl]-1H-pyridin-2-one is sourced from PubChem (CID 123685703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).