ethyl 3-[2-[[5-(4-bromo-2-fluorophenyl)-1-methyl-1,2,4-triazol-3-yl]oxy]acetyl]oxypropanoate

C16H17BrFN3O5 — CID 171521791

IUPACethyl 3-[2-[[5-(4-bromo-2-fluorophenyl)-1-methyl-1,2,4-triazol-3-yl]oxy]acetyl]oxypropanoate
SMILESCCOC(=O)CCOC(=O)COc1nc(-c2ccc(Br)cc2F)n(C)n1
InChIInChI=1S/C16H17BrFN3O5/c1-3-24-13(22)6-7-25-14(23)9-26-16-19-15(21(2)20-16)11-5-4-10(17)8-12(11)18/h4-5,8H,3,6-7,9H2,1-2H3
InChIKeyBCVSGIAHJLSVEM-UHFFFAOYSA-N
MW430.23 g/mol
LogP2.26
Rot. Bonds8

About ethyl 3-[2-[[5-(4-bromo-2-fluorophenyl)-1-methyl-1,2,4-triazol-3-yl]oxy]acetyl]oxypropanoate

ethyl 3-[2-[[5-(4-bromo-2-fluorophenyl)-1-methyl-1,2,4-triazol-3-yl]oxy]acetyl]oxypropanoate (PubChem CID 171521791) has the molecular formula C16H17BrFN3O5 and a molecular weight of 430.23 g/mol. Its IUPAC name is ethyl 3-[2-[[5-(4-bromo-2-fluorophenyl)-1-methyl-1,2,4-triazol-3-yl]oxy]acetyl]oxypropanoate.

Molecular Properties

Compound Nameethyl 3-[2-[[5-(4-bromo-2-fluorophenyl)-1-methyl-1,2,4-triazol-3-yl]oxy]acetyl]oxypropanoate
PubChem CID171521791
Molecular FormulaC16H17BrFN3O5
Molecular Weight430.23 g/mol
Exact Mass429.03
IUPAC Nameethyl 3-[2-[[5-(4-bromo-2-fluorophenyl)-1-methyl-1,2,4-triazol-3-yl]oxy]acetyl]oxypropanoate
SMILESCCOC(=O)CCOC(=O)COc1nc(-c2ccc(Br)cc2F)n(C)n1
InChIInChI=1S/C16H17BrFN3O5/c1-3-24-13(22)6-7-25-14(23)9-26-16-19-15(21(2)20-16)11-5-4-10(17)8-12(11)18/h4-5,8H,3,6-7,9H2,1-2H3
InChIKeyBCVSGIAHJLSVEM-UHFFFAOYSA-N
XLogP2.26
TPSA92.54 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.23
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze ethyl 3-[2-[[5-(4-bromo-2-fluorophenyl)-1-methyl-1,2,4-triazol-3-yl]oxy]acetyl]oxypropanoate with MolForge

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Related Compounds

ethyl 2-[[5-(3-chloro-4-pyridinyl)-1-methyl-1,2,4-triazol-3-yl]oxy]acetate
CID 170442342
methyl 3-[2-[[5-(5-chloro-2-pyridinyl)-1-methyl-1,2,4-triazol-3-yl]oxy]acetyl]oxypropanoate
CID 170442355
ethyl 2-[4-(4-bromo-2-fluorophenyl)triazol-1-yl]acetate
CID 69294253
ethyl 5-(5-bromo-2-fluorophenyl)-1-methyl-1,2,4-triazole-3-carboxylate
CID 55182559
2-[[5-(2-chloro-4-fluorophenyl)-1-methyl-1,2,4-triazol-3-yl]oxy]acetic acid
CID 167057450
ethyl 2-(4-bromo-2-fluorophenyl)-5-methyl-1,3-oxazole-4-carboxylate
CID 142682771
methyl 2-[[5-(3-fluoro-2-pyridinyl)-1-methyl-1,2,4-triazol-3-yl]oxy]acetate
CID 170442352
ethyl 4-(4-bromo-2-fluoroanilino)-4-oxobutanoate
CID 33142715
ethyl 4-(4-bromo-2-fluorophenyl)-4-fluorobutanoate
CID 142867184
ethyl 2-(4-bromo-2-fluorophenyl)-1,3-thiazole-4-carboxylate
CID 114905320
ethyl 5-(4-bromo-2-fluorophenoxy)-1,4-dimethylpyrazole-3-carboxylate
CID 172552622
ethyl 3-[4-(4-bromophenyl)phenoxy]propanoate
CID 43365328

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[2-[[5-(4-bromo-2-fluorophenyl)-1-methyl-1,2,4-triazol-3-yl]oxy]acetyl]oxypropanoate?
The IUPAC name of ethyl 3-[2-[[5-(4-bromo-2-fluorophenyl)-1-methyl-1,2,4-triazol-3-yl]oxy]acetyl]oxypropanoate (CID 171521791) is ethyl 3-[2-[[5-(4-bromo-2-fluorophenyl)-1-methyl-1,2,4-triazol-3-yl]oxy]acetyl]oxypropanoate.
What is the SMILES notation for ethyl 3-[2-[[5-(4-bromo-2-fluorophenyl)-1-methyl-1,2,4-triazol-3-yl]oxy]acetyl]oxypropanoate?
The canonical SMILES for ethyl 3-[2-[[5-(4-bromo-2-fluorophenyl)-1-methyl-1,2,4-triazol-3-yl]oxy]acetyl]oxypropanoate is CCOC(=O)CCOC(=O)COc1nc(-c2ccc(Br)cc2F)n(C)n1.
What is the InChIKey of ethyl 3-[2-[[5-(4-bromo-2-fluorophenyl)-1-methyl-1,2,4-triazol-3-yl]oxy]acetyl]oxypropanoate?
The InChIKey is BCVSGIAHJLSVEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BrFN3O5/c1-3-24-13(22)6-7-25-14(23)9-26-16-19-15(21(2)20-16)11-5-4-10(17)8-12(11)18/h4-5,8H,3,6-7,9H2,1-2H3.
What are the key properties of ethyl 3-[2-[[5-(4-bromo-2-fluorophenyl)-1-methyl-1,2,4-triazol-3-yl]oxy]acetyl]oxypropanoate?
ethyl 3-[2-[[5-(4-bromo-2-fluorophenyl)-1-methyl-1,2,4-triazol-3-yl]oxy]acetyl]oxypropanoate has a molecular weight of 430.23 g/mol, XLogP of 2.26, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[2-[[5-(4-bromo-2-fluorophenyl)-1-methyl-1,2,4-triazol-3-yl]oxy]acetyl]oxypropanoate is sourced from PubChem (CID 171521791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).