methyl 2-[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoro-2-hydroxypropyl)-1,2,4-triazol-1-yl]acetate

C14H13ClF3N3O4 — CID 58011736

IUPACmethyl 2-[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoro-2-hydroxypropyl)-1,2,4-triazol-1-yl]acetate
SMILESCOC(=O)Cn1nc(-c2ccc(Cl)cc2)n(CC(O)C(F)(F)F)c1=O
InChIInChI=1S/C14H13ClF3N3O4/c1-25-11(23)7-21-13(24)20(6-10(22)14(16,17)18)12(19-21)8-2-4-9(15)5-3-8/h2-5,10,22H,6-7H2,1H3
InChIKeyLKKRWPKFXDAWPJ-UHFFFAOYSA-N
MW379.72 g/mol
LogP1.46
Rot. Bonds5

About methyl 2-[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoro-2-hydroxypropyl)-1,2,4-triazol-1-yl]acetate

methyl 2-[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoro-2-hydroxypropyl)-1,2,4-triazol-1-yl]acetate (PubChem CID 58011736) has the molecular formula C14H13ClF3N3O4 and a molecular weight of 379.72 g/mol. Its IUPAC name is methyl 2-[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoro-2-hydroxypropyl)-1,2,4-triazol-1-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoro-2-hydroxypropyl)-1,2,4-triazol-1-yl]acetate
PubChem CID58011736
Molecular FormulaC14H13ClF3N3O4
Molecular Weight379.72 g/mol
Exact Mass379.05
IUPAC Namemethyl 2-[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoro-2-hydroxypropyl)-1,2,4-triazol-1-yl]acetate
SMILESCOC(=O)Cn1nc(-c2ccc(Cl)cc2)n(CC(O)C(F)(F)F)c1=O
InChIInChI=1S/C14H13ClF3N3O4/c1-25-11(23)7-21-13(24)20(6-10(22)14(16,17)18)12(19-21)8-2-4-9(15)5-3-8/h2-5,10,22H,6-7H2,1H3
InChIKeyLKKRWPKFXDAWPJ-UHFFFAOYSA-N
XLogP1.46
TPSA86.35 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.72
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoro-2-hydroxypropyl)-1,2,4-triazol-1-yl]acetate?
The IUPAC name of methyl 2-[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoro-2-hydroxypropyl)-1,2,4-triazol-1-yl]acetate (CID 58011736) is methyl 2-[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoro-2-hydroxypropyl)-1,2,4-triazol-1-yl]acetate.
What is the SMILES notation for methyl 2-[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoro-2-hydroxypropyl)-1,2,4-triazol-1-yl]acetate?
The canonical SMILES for methyl 2-[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoro-2-hydroxypropyl)-1,2,4-triazol-1-yl]acetate is COC(=O)Cn1nc(-c2ccc(Cl)cc2)n(CC(O)C(F)(F)F)c1=O.
What is the InChIKey of methyl 2-[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoro-2-hydroxypropyl)-1,2,4-triazol-1-yl]acetate?
The InChIKey is LKKRWPKFXDAWPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClF3N3O4/c1-25-11(23)7-21-13(24)20(6-10(22)14(16,17)18)12(19-21)8-2-4-9(15)5-3-8/h2-5,10,22H,6-7H2,1H3.
What are the key properties of methyl 2-[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoro-2-hydroxypropyl)-1,2,4-triazol-1-yl]acetate?
methyl 2-[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoro-2-hydroxypropyl)-1,2,4-triazol-1-yl]acetate has a molecular weight of 379.72 g/mol, XLogP of 1.46, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoro-2-hydroxypropyl)-1,2,4-triazol-1-yl]acetate is sourced from PubChem (CID 58011736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).