methyl 2-[8-(4-chlorophenoxy)-3-oxo-[1,2,4]triazolo[4,3-a]pyrazin-2-yl]acetate

C14H11ClN4O4 — CID 95919521

IUPACmethyl 2-[8-(4-chlorophenoxy)-3-oxo-[1,2,4]triazolo[4,3-a]pyrazin-2-yl]acetate
SMILESCOC(=O)Cn1nc2c(Oc3ccc(Cl)cc3)nccn2c1=O
InChIInChI=1S/C14H11ClN4O4/c1-22-11(20)8-19-14(21)18-7-6-16-13(12(18)17-19)23-10-4-2-9(15)3-5-10/h2-7H,8H2,1H3
InChIKeyCQODKPNTPISYBJ-UHFFFAOYSA-N
MW334.72 g/mol
LogP1.51
Rot. Bonds4

About methyl 2-[8-(4-chlorophenoxy)-3-oxo-[1,2,4]triazolo[4,3-a]pyrazin-2-yl]acetate

methyl 2-[8-(4-chlorophenoxy)-3-oxo-[1,2,4]triazolo[4,3-a]pyrazin-2-yl]acetate (PubChem CID 95919521) has the molecular formula C14H11ClN4O4 and a molecular weight of 334.72 g/mol. Its IUPAC name is methyl 2-[8-(4-chlorophenoxy)-3-oxo-[1,2,4]triazolo[4,3-a]pyrazin-2-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[8-(4-chlorophenoxy)-3-oxo-[1,2,4]triazolo[4,3-a]pyrazin-2-yl]acetate
PubChem CID95919521
Molecular FormulaC14H11ClN4O4
Molecular Weight334.72 g/mol
Exact Mass334.05
IUPAC Namemethyl 2-[8-(4-chlorophenoxy)-3-oxo-[1,2,4]triazolo[4,3-a]pyrazin-2-yl]acetate
SMILESCOC(=O)Cn1nc2c(Oc3ccc(Cl)cc3)nccn2c1=O
InChIInChI=1S/C14H11ClN4O4/c1-22-11(20)8-19-14(21)18-7-6-16-13(12(18)17-19)23-10-4-2-9(15)3-5-10/h2-7H,8H2,1H3
InChIKeyCQODKPNTPISYBJ-UHFFFAOYSA-N
XLogP1.51
TPSA87.72 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.72
LogP ≤ 51.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[8-(4-chlorophenoxy)-3-oxo-[1,2,4]triazolo[4,3-a]pyrazin-2-yl]acetate?
The IUPAC name of methyl 2-[8-(4-chlorophenoxy)-3-oxo-[1,2,4]triazolo[4,3-a]pyrazin-2-yl]acetate (CID 95919521) is methyl 2-[8-(4-chlorophenoxy)-3-oxo-[1,2,4]triazolo[4,3-a]pyrazin-2-yl]acetate.
What is the SMILES notation for methyl 2-[8-(4-chlorophenoxy)-3-oxo-[1,2,4]triazolo[4,3-a]pyrazin-2-yl]acetate?
The canonical SMILES for methyl 2-[8-(4-chlorophenoxy)-3-oxo-[1,2,4]triazolo[4,3-a]pyrazin-2-yl]acetate is COC(=O)Cn1nc2c(Oc3ccc(Cl)cc3)nccn2c1=O.
What is the InChIKey of methyl 2-[8-(4-chlorophenoxy)-3-oxo-[1,2,4]triazolo[4,3-a]pyrazin-2-yl]acetate?
The InChIKey is CQODKPNTPISYBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11ClN4O4/c1-22-11(20)8-19-14(21)18-7-6-16-13(12(18)17-19)23-10-4-2-9(15)3-5-10/h2-7H,8H2,1H3.
What are the key properties of methyl 2-[8-(4-chlorophenoxy)-3-oxo-[1,2,4]triazolo[4,3-a]pyrazin-2-yl]acetate?
methyl 2-[8-(4-chlorophenoxy)-3-oxo-[1,2,4]triazolo[4,3-a]pyrazin-2-yl]acetate has a molecular weight of 334.72 g/mol, XLogP of 1.51, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[8-(4-chlorophenoxy)-3-oxo-[1,2,4]triazolo[4,3-a]pyrazin-2-yl]acetate is sourced from PubChem (CID 95919521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).