ethyl 2-[[5-(3-chloro-4-pyridinyl)-1-methyl-1,2,4-triazol-3-yl]oxy]acetate

C12H13ClN4O3 — CID 170442342

IUPACethyl 2-[[5-(3-chloro-4-pyridinyl)-1-methyl-1,2,4-triazol-3-yl]oxy]acetate
SMILESCCOC(=O)COc1nc(-c2ccncc2Cl)n(C)n1
InChIInChI=1S/C12H13ClN4O3/c1-3-19-10(18)7-20-12-15-11(17(2)16-12)8-4-5-14-6-9(8)13/h4-6H,3,7H2,1-2H3
InChIKeyFWFBOPWWHYNXEH-UHFFFAOYSA-N
MW296.71 g/mol
LogP1.47
Rot. Bonds5

About ethyl 2-[[5-(3-chloro-4-pyridinyl)-1-methyl-1,2,4-triazol-3-yl]oxy]acetate

ethyl 2-[[5-(3-chloro-4-pyridinyl)-1-methyl-1,2,4-triazol-3-yl]oxy]acetate (PubChem CID 170442342) has the molecular formula C12H13ClN4O3 and a molecular weight of 296.71 g/mol. Its IUPAC name is ethyl 2-[[5-(3-chloro-4-pyridinyl)-1-methyl-1,2,4-triazol-3-yl]oxy]acetate.

Molecular Properties

Compound Nameethyl 2-[[5-(3-chloro-4-pyridinyl)-1-methyl-1,2,4-triazol-3-yl]oxy]acetate
PubChem CID170442342
Molecular FormulaC12H13ClN4O3
Molecular Weight296.71 g/mol
Exact Mass296.07
IUPAC Nameethyl 2-[[5-(3-chloro-4-pyridinyl)-1-methyl-1,2,4-triazol-3-yl]oxy]acetate
SMILESCCOC(=O)COc1nc(-c2ccncc2Cl)n(C)n1
InChIInChI=1S/C12H13ClN4O3/c1-3-19-10(18)7-20-12-15-11(17(2)16-12)8-4-5-14-6-9(8)13/h4-6H,3,7H2,1-2H3
InChIKeyFWFBOPWWHYNXEH-UHFFFAOYSA-N
XLogP1.47
TPSA79.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.71
LogP ≤ 51.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze ethyl 2-[[5-(3-chloro-4-pyridinyl)-1-methyl-1,2,4-triazol-3-yl]oxy]acetate with MolForge

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Related Compounds

ethyl 3-[2-[[5-(4-bromo-2-fluorophenyl)-1-methyl-1,2,4-triazol-3-yl]oxy]acetyl]oxypropanoate
CID 171521791
2-[[5-(2-chloro-4-fluorophenyl)-1-methyl-1,2,4-triazol-3-yl]oxy]acetic acid
CID 167057450
ethyl 2-[(1-hydroxy-5-pyrimidin-5-yl-1,2,4-triazol-3-yl)oxy]acetate
CID 170443279
methyl 3-[2-[[5-(5-chloro-2-pyridinyl)-1-methyl-1,2,4-triazol-3-yl]oxy]acetyl]oxypropanoate
CID 170442355
ethyl 2-isoquinolin-6-yloxyacetate
CID 138975938
ethyl 5-(3-chloro-4-pyridinyl)-1,2-oxazole-3-carboxylate
CID 146220672
ethyl 2-(2-methylpyrazol-3-yl)oxyacetate
CID 146256718
ethyl 2-[5-(5-chloro-3-pyridinyl)-1-methylpyrazol-3-yl]oxyacetate
CID 174197181
methyl 2-[[5-(3-fluoro-2-pyridinyl)-1-methyl-1,2,4-triazol-3-yl]oxy]acetate
CID 170442352
ethyl 4-(3-chloro-4-pyridinyl)-3,4-dihydroxybutanoate
CID 171896863
ethyl 2-[(3,5,6-trichloro-2-pyridinyl)oxy]acetate
CID 3085207
2-[[5-(3-fluoro-4-pyridinyl)-1-hydroxy-1,2,4-triazol-3-yl]oxy]acetic acid
CID 170443378

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[5-(3-chloro-4-pyridinyl)-1-methyl-1,2,4-triazol-3-yl]oxy]acetate?
The IUPAC name of ethyl 2-[[5-(3-chloro-4-pyridinyl)-1-methyl-1,2,4-triazol-3-yl]oxy]acetate (CID 170442342) is ethyl 2-[[5-(3-chloro-4-pyridinyl)-1-methyl-1,2,4-triazol-3-yl]oxy]acetate.
What is the SMILES notation for ethyl 2-[[5-(3-chloro-4-pyridinyl)-1-methyl-1,2,4-triazol-3-yl]oxy]acetate?
The canonical SMILES for ethyl 2-[[5-(3-chloro-4-pyridinyl)-1-methyl-1,2,4-triazol-3-yl]oxy]acetate is CCOC(=O)COc1nc(-c2ccncc2Cl)n(C)n1.
What is the InChIKey of ethyl 2-[[5-(3-chloro-4-pyridinyl)-1-methyl-1,2,4-triazol-3-yl]oxy]acetate?
The InChIKey is FWFBOPWWHYNXEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN4O3/c1-3-19-10(18)7-20-12-15-11(17(2)16-12)8-4-5-14-6-9(8)13/h4-6H,3,7H2,1-2H3.
What are the key properties of ethyl 2-[[5-(3-chloro-4-pyridinyl)-1-methyl-1,2,4-triazol-3-yl]oxy]acetate?
ethyl 2-[[5-(3-chloro-4-pyridinyl)-1-methyl-1,2,4-triazol-3-yl]oxy]acetate has a molecular weight of 296.71 g/mol, XLogP of 1.47, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[5-(3-chloro-4-pyridinyl)-1-methyl-1,2,4-triazol-3-yl]oxy]acetate is sourced from PubChem (CID 170442342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).