1-(2,4-dichlorophenyl)-N-(4,6-difluorocyclohexa-1,5-dien-1-yl)-5-oxo-N-propan-2-yl-1,2,4-triazolidine-4-carboxamide

C18H18Cl2F2N4O2 — CID 123935812

IUPAC1-(2,4-dichlorophenyl)-N-(4,6-difluorocyclohexa-1,5-dien-1-yl)-5-oxo-N-propan-2-yl-1,2,4-triazolidine-4-carboxamide
SMILESCC(C)N(C(=O)N1CNN(c2ccc(Cl)cc2Cl)C1=O)C1=CCC(F)C=C1F
InChIInChI=1S/C18H18Cl2F2N4O2/c1-10(2)25(16-6-4-12(21)8-14(16)22)17(27)24-9-23-26(18(24)28)15-5-3-11(19)7-13(15)20/h3,5-8,10,12,23H,4,9H2,1-2H3
InChIKeyDSDCSRLTFBMWBB-UHFFFAOYSA-N
MW431.27 g/mol
LogP5.01
Rot. Bonds3

About 1-(2,4-dichlorophenyl)-N-(4,6-difluorocyclohexa-1,5-dien-1-yl)-5-oxo-N-propan-2-yl-1,2,4-triazolidine-4-carboxamide

1-(2,4-dichlorophenyl)-N-(4,6-difluorocyclohexa-1,5-dien-1-yl)-5-oxo-N-propan-2-yl-1,2,4-triazolidine-4-carboxamide (PubChem CID 123935812) has the molecular formula C18H18Cl2F2N4O2 and a molecular weight of 431.27 g/mol. Its IUPAC name is 1-(2,4-dichlorophenyl)-N-(4,6-difluorocyclohexa-1,5-dien-1-yl)-5-oxo-N-propan-2-yl-1,2,4-triazolidine-4-carboxamide.

Molecular Properties

Compound Name1-(2,4-dichlorophenyl)-N-(4,6-difluorocyclohexa-1,5-dien-1-yl)-5-oxo-N-propan-2-yl-1,2,4-triazolidine-4-carboxamide
PubChem CID123935812
Molecular FormulaC18H18Cl2F2N4O2
Molecular Weight431.27 g/mol
Exact Mass430.08
IUPAC Name1-(2,4-dichlorophenyl)-N-(4,6-difluorocyclohexa-1,5-dien-1-yl)-5-oxo-N-propan-2-yl-1,2,4-triazolidine-4-carboxamide
SMILESCC(C)N(C(=O)N1CNN(c2ccc(Cl)cc2Cl)C1=O)C1=CCC(F)C=C1F
InChIInChI=1S/C18H18Cl2F2N4O2/c1-10(2)25(16-6-4-12(21)8-14(16)22)17(27)24-9-23-26(18(24)28)15-5-3-11(19)7-13(15)20/h3,5-8,10,12,23H,4,9H2,1-2H3
InChIKeyDSDCSRLTFBMWBB-UHFFFAOYSA-N
XLogP5.01
TPSA55.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.27
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-(2,4-dichlorophenyl)-N-(4,6-difluorocyclohexa-1,5-dien-1-yl)-5-oxo-N-propan-2-yl-1,2,4-triazolidine-4-carboxamide with MolForge

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Related Compounds

2-(2,4-dichlorophenyl)-4-methyl-1,2,4-triazinane-3,5-dione
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2-[4-(2,4-dichlorophenyl)-2-methyl-3-oxo-1,2,4-oxadiazolidin-5-yl]propanoic acid
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1-acetyl-3-(2,4-dichlorophenyl)-1,3-diazinane-2,4-dione
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N-(2,4-dichlorophenyl)-2-methylpropanehydrazide
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2-[1-(2,4-dichlorophenyl)-3,5-dimethylpyrazol-4-yl]-N-methyl-N-propan-2-ylacetamide
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Frequently Asked Questions

What is the IUPAC name of 1-(2,4-dichlorophenyl)-N-(4,6-difluorocyclohexa-1,5-dien-1-yl)-5-oxo-N-propan-2-yl-1,2,4-triazolidine-4-carboxamide?
The IUPAC name of 1-(2,4-dichlorophenyl)-N-(4,6-difluorocyclohexa-1,5-dien-1-yl)-5-oxo-N-propan-2-yl-1,2,4-triazolidine-4-carboxamide (CID 123935812) is 1-(2,4-dichlorophenyl)-N-(4,6-difluorocyclohexa-1,5-dien-1-yl)-5-oxo-N-propan-2-yl-1,2,4-triazolidine-4-carboxamide.
What is the SMILES notation for 1-(2,4-dichlorophenyl)-N-(4,6-difluorocyclohexa-1,5-dien-1-yl)-5-oxo-N-propan-2-yl-1,2,4-triazolidine-4-carboxamide?
The canonical SMILES for 1-(2,4-dichlorophenyl)-N-(4,6-difluorocyclohexa-1,5-dien-1-yl)-5-oxo-N-propan-2-yl-1,2,4-triazolidine-4-carboxamide is CC(C)N(C(=O)N1CNN(c2ccc(Cl)cc2Cl)C1=O)C1=CCC(F)C=C1F.
What is the InChIKey of 1-(2,4-dichlorophenyl)-N-(4,6-difluorocyclohexa-1,5-dien-1-yl)-5-oxo-N-propan-2-yl-1,2,4-triazolidine-4-carboxamide?
The InChIKey is DSDCSRLTFBMWBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18Cl2F2N4O2/c1-10(2)25(16-6-4-12(21)8-14(16)22)17(27)24-9-23-26(18(24)28)15-5-3-11(19)7-13(15)20/h3,5-8,10,12,23H,4,9H2,1-2H3.
What are the key properties of 1-(2,4-dichlorophenyl)-N-(4,6-difluorocyclohexa-1,5-dien-1-yl)-5-oxo-N-propan-2-yl-1,2,4-triazolidine-4-carboxamide?
1-(2,4-dichlorophenyl)-N-(4,6-difluorocyclohexa-1,5-dien-1-yl)-5-oxo-N-propan-2-yl-1,2,4-triazolidine-4-carboxamide has a molecular weight of 431.27 g/mol, XLogP of 5.01, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-dichlorophenyl)-N-(4,6-difluorocyclohexa-1,5-dien-1-yl)-5-oxo-N-propan-2-yl-1,2,4-triazolidine-4-carboxamide is sourced from PubChem (CID 123935812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).