(2-methoxy-2-oxoethyl) 2-[[5-(5-chloro-2-pyridinyl)-1-hydroxy-1,2,4-triazol-3-yl]oxy]acetate

C12H11ClN4O6 — CID 170443493

IUPAC(2-methoxy-2-oxoethyl) 2-[[5-(5-chloro-2-pyridinyl)-1-hydroxy-1,2,4-triazol-3-yl]oxy]acetate
SMILESCOC(=O)COC(=O)COc1nc(-c2ccc(Cl)cn2)n(O)n1
InChIInChI=1S/C12H11ClN4O6/c1-21-9(18)5-22-10(19)6-23-12-15-11(17(20)16-12)8-3-2-7(13)4-14-8/h2-4,20H,5-6H2,1H3
InChIKeyXTTACHJUKCHESN-UHFFFAOYSA-N
MW342.70 g/mol
LogP0.33
Rot. Bonds6

About (2-methoxy-2-oxoethyl) 2-[[5-(5-chloro-2-pyridinyl)-1-hydroxy-1,2,4-triazol-3-yl]oxy]acetate

(2-methoxy-2-oxoethyl) 2-[[5-(5-chloro-2-pyridinyl)-1-hydroxy-1,2,4-triazol-3-yl]oxy]acetate (PubChem CID 170443493) has the molecular formula C12H11ClN4O6 and a molecular weight of 342.70 g/mol. Its IUPAC name is (2-methoxy-2-oxoethyl) 2-[[5-(5-chloro-2-pyridinyl)-1-hydroxy-1,2,4-triazol-3-yl]oxy]acetate.

Molecular Properties

Compound Name(2-methoxy-2-oxoethyl) 2-[[5-(5-chloro-2-pyridinyl)-1-hydroxy-1,2,4-triazol-3-yl]oxy]acetate
PubChem CID170443493
Molecular FormulaC12H11ClN4O6
Molecular Weight342.70 g/mol
Exact Mass342.04
IUPAC Name(2-methoxy-2-oxoethyl) 2-[[5-(5-chloro-2-pyridinyl)-1-hydroxy-1,2,4-triazol-3-yl]oxy]acetate
SMILESCOC(=O)COC(=O)COc1nc(-c2ccc(Cl)cn2)n(O)n1
InChIInChI=1S/C12H11ClN4O6/c1-21-9(18)5-22-10(19)6-23-12-15-11(17(20)16-12)8-3-2-7(13)4-14-8/h2-4,20H,5-6H2,1H3
InChIKeyXTTACHJUKCHESN-UHFFFAOYSA-N
XLogP0.33
TPSA125.66 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.70
LogP ≤ 50.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2-methoxy-2-oxoethyl) 2-[[5-(5-chloro-2-pyridinyl)-1-hydroxy-1,2,4-triazol-3-yl]oxy]acetate?
The IUPAC name of (2-methoxy-2-oxoethyl) 2-[[5-(5-chloro-2-pyridinyl)-1-hydroxy-1,2,4-triazol-3-yl]oxy]acetate (CID 170443493) is (2-methoxy-2-oxoethyl) 2-[[5-(5-chloro-2-pyridinyl)-1-hydroxy-1,2,4-triazol-3-yl]oxy]acetate.
What is the SMILES notation for (2-methoxy-2-oxoethyl) 2-[[5-(5-chloro-2-pyridinyl)-1-hydroxy-1,2,4-triazol-3-yl]oxy]acetate?
The canonical SMILES for (2-methoxy-2-oxoethyl) 2-[[5-(5-chloro-2-pyridinyl)-1-hydroxy-1,2,4-triazol-3-yl]oxy]acetate is COC(=O)COC(=O)COc1nc(-c2ccc(Cl)cn2)n(O)n1.
What is the InChIKey of (2-methoxy-2-oxoethyl) 2-[[5-(5-chloro-2-pyridinyl)-1-hydroxy-1,2,4-triazol-3-yl]oxy]acetate?
The InChIKey is XTTACHJUKCHESN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClN4O6/c1-21-9(18)5-22-10(19)6-23-12-15-11(17(20)16-12)8-3-2-7(13)4-14-8/h2-4,20H,5-6H2,1H3.
What are the key properties of (2-methoxy-2-oxoethyl) 2-[[5-(5-chloro-2-pyridinyl)-1-hydroxy-1,2,4-triazol-3-yl]oxy]acetate?
(2-methoxy-2-oxoethyl) 2-[[5-(5-chloro-2-pyridinyl)-1-hydroxy-1,2,4-triazol-3-yl]oxy]acetate has a molecular weight of 342.70 g/mol, XLogP of 0.33, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methoxy-2-oxoethyl) 2-[[5-(5-chloro-2-pyridinyl)-1-hydroxy-1,2,4-triazol-3-yl]oxy]acetate is sourced from PubChem (CID 170443493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).