methyl 2-[[3-(3,4-dimethoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]acetate

C16H16N4O4S — CID 5310513

IUPACmethyl 2-[[3-(3,4-dimethoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]acetate
SMILESCOC(=O)CSc1ccc2nnc(-c3ccc(OC)c(OC)c3)n2n1
InChIInChI=1S/C16H16N4O4S/c1-22-11-5-4-10(8-12(11)23-2)16-18-17-13-6-7-14(19-20(13)16)25-9-15(21)24-3/h4-8H,9H2,1-3H3
InChIKeyDAHAZZINIHXZSK-UHFFFAOYSA-N
MW360.40 g/mol
LogP2.07
Rot. Bonds6

About methyl 2-[[3-(3,4-dimethoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]acetate

methyl 2-[[3-(3,4-dimethoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]acetate (PubChem CID 5310513) has the molecular formula C16H16N4O4S and a molecular weight of 360.40 g/mol. Its IUPAC name is methyl 2-[[3-(3,4-dimethoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]acetate.

Molecular Properties

Compound Namemethyl 2-[[3-(3,4-dimethoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]acetate
PubChem CID5310513
Molecular FormulaC16H16N4O4S
Molecular Weight360.40 g/mol
Exact Mass360.09
IUPAC Namemethyl 2-[[3-(3,4-dimethoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]acetate
SMILESCOC(=O)CSc1ccc2nnc(-c3ccc(OC)c(OC)c3)n2n1
InChIInChI=1S/C16H16N4O4S/c1-22-11-5-4-10(8-12(11)23-2)16-18-17-13-6-7-14(19-20(13)16)25-9-15(21)24-3/h4-8H,9H2,1-3H3
InChIKeyDAHAZZINIHXZSK-UHFFFAOYSA-N
XLogP2.07
TPSA87.84 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.40
LogP ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze methyl 2-[[3-(3,4-dimethoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[3-(3,4-dimethoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]acetate?
The IUPAC name of methyl 2-[[3-(3,4-dimethoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]acetate (CID 5310513) is methyl 2-[[3-(3,4-dimethoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]acetate.
What is the SMILES notation for methyl 2-[[3-(3,4-dimethoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]acetate?
The canonical SMILES for methyl 2-[[3-(3,4-dimethoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]acetate is COC(=O)CSc1ccc2nnc(-c3ccc(OC)c(OC)c3)n2n1.
What is the InChIKey of methyl 2-[[3-(3,4-dimethoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]acetate?
The InChIKey is DAHAZZINIHXZSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N4O4S/c1-22-11-5-4-10(8-12(11)23-2)16-18-17-13-6-7-14(19-20(13)16)25-9-15(21)24-3/h4-8H,9H2,1-3H3.
What are the key properties of methyl 2-[[3-(3,4-dimethoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]acetate?
methyl 2-[[3-(3,4-dimethoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]acetate has a molecular weight of 360.40 g/mol, XLogP of 2.07, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[3-(3,4-dimethoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]acetate is sourced from PubChem (CID 5310513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).