methyl 2-[3-(4-chlorophenyl)-5-oxo-4-[2-(trifluoromethyl)but-3-ynyl]-1,2,4-triazol-1-yl]acetate

C16H13ClF3N3O3 — CID 162575617

IUPACmethyl 2-[3-(4-chlorophenyl)-5-oxo-4-[2-(trifluoromethyl)but-3-ynyl]-1,2,4-triazol-1-yl]acetate
SMILESC#CC(Cn1c(-c2ccc(Cl)cc2)nn(CC(=O)OC)c1=O)C(F)(F)F
InChIInChI=1S/C16H13ClF3N3O3/c1-3-11(16(18,19)20)8-22-14(10-4-6-12(17)7-5-10)21-23(15(22)25)9-13(24)26-2/h1,4-7,11H,8-9H2,2H3
InChIKeySSRYWTCJEPGGRN-UHFFFAOYSA-N
MW387.75 g/mol
LogP2.35
Rot. Bonds5

About methyl 2-[3-(4-chlorophenyl)-5-oxo-4-[2-(trifluoromethyl)but-3-ynyl]-1,2,4-triazol-1-yl]acetate

methyl 2-[3-(4-chlorophenyl)-5-oxo-4-[2-(trifluoromethyl)but-3-ynyl]-1,2,4-triazol-1-yl]acetate (PubChem CID 162575617) has the molecular formula C16H13ClF3N3O3 and a molecular weight of 387.75 g/mol. Its IUPAC name is methyl 2-[3-(4-chlorophenyl)-5-oxo-4-[2-(trifluoromethyl)but-3-ynyl]-1,2,4-triazol-1-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[3-(4-chlorophenyl)-5-oxo-4-[2-(trifluoromethyl)but-3-ynyl]-1,2,4-triazol-1-yl]acetate
PubChem CID162575617
Molecular FormulaC16H13ClF3N3O3
Molecular Weight387.75 g/mol
Exact Mass387.06
IUPAC Namemethyl 2-[3-(4-chlorophenyl)-5-oxo-4-[2-(trifluoromethyl)but-3-ynyl]-1,2,4-triazol-1-yl]acetate
SMILESC#CC(Cn1c(-c2ccc(Cl)cc2)nn(CC(=O)OC)c1=O)C(F)(F)F
InChIInChI=1S/C16H13ClF3N3O3/c1-3-11(16(18,19)20)8-22-14(10-4-6-12(17)7-5-10)21-23(15(22)25)9-13(24)26-2/h1,4-7,11H,8-9H2,2H3
InChIKeySSRYWTCJEPGGRN-UHFFFAOYSA-N
XLogP2.35
TPSA66.12 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.75
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze methyl 2-[3-(4-chlorophenyl)-5-oxo-4-[2-(trifluoromethyl)but-3-ynyl]-1,2,4-triazol-1-yl]acetate with MolForge

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Related Compounds

methyl 2-[3-(4-chlorophenyl)-4-(2,2-dimethylpropyl)-5-oxo-1,2,4-triazol-1-yl]acetate
CID 58012025
2-(3-amino-2-oxopropyl)-5-(4-chlorophenyl)-4-[(2S)-3,3-difluoro-2-hydroxybutyl]-1,2,4-triazol-3-one
CID 158445086
2-[3-(4-chlorophenyl)-4-(2-hydroxypropyl)-5-oxo-1,2,4-triazol-1-yl]-N-[[2-(trifluoromethyl)phenyl]methyl]acetamide
CID 58012218
lithium;potassium;2-[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]acetic acid;3-(4-chlorophenyl)-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1H-1,2,4-triazol-5-one;3-(4-chlorophenyl)-4-(3,3,3-trifluoro-2-oxopropyl)-1H-1,2,4-triazol-5-one;methane;methyl 2-bromoacetate;methyl 2-[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]acetate;2-methylpropan-2-olate;hydroxide
CID 160921685
[2-(2-chlorophenyl)-2-[[2-[3-(4-chlorophenyl)-5-oxo-4-[(2R)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]acetyl]amino]propyl] carbamate
CID 68646348
methyl 2-[[2-[3-(4-chlorophenyl)-5-oxo-4-(2,2,2-trifluoroethyl)-1,2,4-triazol-1-yl]acetyl]amino]-2-[2-(trifluoromethyl)phenyl]acetate
CID 58011837
2-[3-(4-chlorophenyl)-5-oxo-4-prop-2-ynyl-1,2,4-triazol-1-yl]-N-[2-[2-(trifluoromethyl)phenyl]ethyl]acetamide
CID 58011784
2-[3-(4-chlorophenyl)-4-(3,3-difluorobutyl)-5-oxo-1,2,4-triazol-1-yl]acetohydrazide
CID 145075298
2-[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoro-2-hydroxypropyl)-1,2,4-triazol-1-yl]acetaldehyde;ethane;methanol
CID 145395332
5-(4-chlorophenyl)-2-ethyl-4-(3,3,3-trifluoro-2-hydroxypropyl)-1,2,4-triazol-3-one;formamide
CID 145395326
2-[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoro-2-hydroxypropyl)-1,2,4-triazol-1-yl]-N-[2-[2-(trifluoromethoxy)phenyl]ethyl]acetamide
CID 58011687
N-[1-(2-chlorophenyl)-3-hydroxypropyl]-2-[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]acetamide
CID 59536759

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-(4-chlorophenyl)-5-oxo-4-[2-(trifluoromethyl)but-3-ynyl]-1,2,4-triazol-1-yl]acetate?
The IUPAC name of methyl 2-[3-(4-chlorophenyl)-5-oxo-4-[2-(trifluoromethyl)but-3-ynyl]-1,2,4-triazol-1-yl]acetate (CID 162575617) is methyl 2-[3-(4-chlorophenyl)-5-oxo-4-[2-(trifluoromethyl)but-3-ynyl]-1,2,4-triazol-1-yl]acetate.
What is the SMILES notation for methyl 2-[3-(4-chlorophenyl)-5-oxo-4-[2-(trifluoromethyl)but-3-ynyl]-1,2,4-triazol-1-yl]acetate?
The canonical SMILES for methyl 2-[3-(4-chlorophenyl)-5-oxo-4-[2-(trifluoromethyl)but-3-ynyl]-1,2,4-triazol-1-yl]acetate is C#CC(Cn1c(-c2ccc(Cl)cc2)nn(CC(=O)OC)c1=O)C(F)(F)F.
What is the InChIKey of methyl 2-[3-(4-chlorophenyl)-5-oxo-4-[2-(trifluoromethyl)but-3-ynyl]-1,2,4-triazol-1-yl]acetate?
The InChIKey is SSRYWTCJEPGGRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClF3N3O3/c1-3-11(16(18,19)20)8-22-14(10-4-6-12(17)7-5-10)21-23(15(22)25)9-13(24)26-2/h1,4-7,11H,8-9H2,2H3.
What are the key properties of methyl 2-[3-(4-chlorophenyl)-5-oxo-4-[2-(trifluoromethyl)but-3-ynyl]-1,2,4-triazol-1-yl]acetate?
methyl 2-[3-(4-chlorophenyl)-5-oxo-4-[2-(trifluoromethyl)but-3-ynyl]-1,2,4-triazol-1-yl]acetate has a molecular weight of 387.75 g/mol, XLogP of 2.35, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-(4-chlorophenyl)-5-oxo-4-[2-(trifluoromethyl)but-3-ynyl]-1,2,4-triazol-1-yl]acetate is sourced from PubChem (CID 162575617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).