ethyl 2-[[2-chloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]-4-fluorophenyl]methyl]-3-oxobutanoate

C17H17ClF3N3O4 — CID 21255956

IUPACethyl 2-[[2-chloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]-4-fluorophenyl]methyl]-3-oxobutanoate
SMILESCCOC(=O)C(Cc1cc(-n2nc(C)n(C(F)F)c2=O)c(F)cc1Cl)C(C)=O
InChIInChI=1S/C17H17ClF3N3O4/c1-4-28-15(26)11(8(2)25)5-10-6-14(13(19)7-12(10)18)24-17(27)23(16(20)21)9(3)22-24/h6-7,11,16H,4-5H2,1-3H3
InChIKeyHFRRLSLMCIJHLN-UHFFFAOYSA-N
MW419.79 g/mol
LogP2.84
Rot. Bonds7

About ethyl 2-[[2-chloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]-4-fluorophenyl]methyl]-3-oxobutanoate

ethyl 2-[[2-chloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]-4-fluorophenyl]methyl]-3-oxobutanoate (PubChem CID 21255956) has the molecular formula C17H17ClF3N3O4 and a molecular weight of 419.79 g/mol. Its IUPAC name is ethyl 2-[[2-chloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]-4-fluorophenyl]methyl]-3-oxobutanoate.

Molecular Properties

Compound Nameethyl 2-[[2-chloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]-4-fluorophenyl]methyl]-3-oxobutanoate
PubChem CID21255956
Molecular FormulaC17H17ClF3N3O4
Molecular Weight419.79 g/mol
Exact Mass419.09
IUPAC Nameethyl 2-[[2-chloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]-4-fluorophenyl]methyl]-3-oxobutanoate
SMILESCCOC(=O)C(Cc1cc(-n2nc(C)n(C(F)F)c2=O)c(F)cc1Cl)C(C)=O
InChIInChI=1S/C17H17ClF3N3O4/c1-4-28-15(26)11(8(2)25)5-10-6-14(13(19)7-12(10)18)24-17(27)23(16(20)21)9(3)22-24/h6-7,11,16H,4-5H2,1-3H3
InChIKeyHFRRLSLMCIJHLN-UHFFFAOYSA-N
XLogP2.84
TPSA83.19 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.79
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze ethyl 2-[[2-chloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]-4-fluorophenyl]methyl]-3-oxobutanoate 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 ethyl 2-[[2-chloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]-4-fluorophenyl]methyl]-3-oxobutanoate?
The IUPAC name of ethyl 2-[[2-chloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]-4-fluorophenyl]methyl]-3-oxobutanoate (CID 21255956) is ethyl 2-[[2-chloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]-4-fluorophenyl]methyl]-3-oxobutanoate.
What is the SMILES notation for ethyl 2-[[2-chloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]-4-fluorophenyl]methyl]-3-oxobutanoate?
The canonical SMILES for ethyl 2-[[2-chloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]-4-fluorophenyl]methyl]-3-oxobutanoate is CCOC(=O)C(Cc1cc(-n2nc(C)n(C(F)F)c2=O)c(F)cc1Cl)C(C)=O.
What is the InChIKey of ethyl 2-[[2-chloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]-4-fluorophenyl]methyl]-3-oxobutanoate?
The InChIKey is HFRRLSLMCIJHLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClF3N3O4/c1-4-28-15(26)11(8(2)25)5-10-6-14(13(19)7-12(10)18)24-17(27)23(16(20)21)9(3)22-24/h6-7,11,16H,4-5H2,1-3H3.
What are the key properties of ethyl 2-[[2-chloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]-4-fluorophenyl]methyl]-3-oxobutanoate?
ethyl 2-[[2-chloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]-4-fluorophenyl]methyl]-3-oxobutanoate has a molecular weight of 419.79 g/mol, XLogP of 2.84, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-chloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]-4-fluorophenyl]methyl]-3-oxobutanoate is sourced from PubChem (CID 21255956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).