methyl 5-[[3-(3,4-dimethoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanylmethyl]furan-2-carboxylate

C20H18N4O5S — CID 3245474

IUPACmethyl 5-[[3-(3,4-dimethoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanylmethyl]furan-2-carboxylate
SMILESCOC(=O)c1ccc(CSc2ccc3nnc(-c4ccc(OC)c(OC)c4)n3n2)o1
InChIInChI=1S/C20H18N4O5S/c1-26-14-6-4-12(10-16(14)27-2)19-22-21-17-8-9-18(23-24(17)19)30-11-13-5-7-15(29-13)20(25)28-3/h4-10H,11H2,1-3H3
InChIKeyMXTLLOFVHXDPFC-UHFFFAOYSA-N
MW426.45 g/mol
LogP3.48
Rot. Bonds7

About methyl 5-[[3-(3,4-dimethoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanylmethyl]furan-2-carboxylate

methyl 5-[[3-(3,4-dimethoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanylmethyl]furan-2-carboxylate (PubChem CID 3245474) has the molecular formula C20H18N4O5S and a molecular weight of 426.45 g/mol. Its IUPAC name is methyl 5-[[3-(3,4-dimethoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanylmethyl]furan-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[[3-(3,4-dimethoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanylmethyl]furan-2-carboxylate
PubChem CID3245474
Molecular FormulaC20H18N4O5S
Molecular Weight426.45 g/mol
Exact Mass426.10
IUPAC Namemethyl 5-[[3-(3,4-dimethoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanylmethyl]furan-2-carboxylate
SMILESCOC(=O)c1ccc(CSc2ccc3nnc(-c4ccc(OC)c(OC)c4)n3n2)o1
InChIInChI=1S/C20H18N4O5S/c1-26-14-6-4-12(10-16(14)27-2)19-22-21-17-8-9-18(23-24(17)19)30-11-13-5-7-15(29-13)20(25)28-3/h4-10H,11H2,1-3H3
InChIKeyMXTLLOFVHXDPFC-UHFFFAOYSA-N
XLogP3.48
TPSA100.98 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.45
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze methyl 5-[[3-(3,4-dimethoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanylmethyl]furan-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[[3-(3,4-dimethoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanylmethyl]furan-2-carboxylate?
The IUPAC name of methyl 5-[[3-(3,4-dimethoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanylmethyl]furan-2-carboxylate (CID 3245474) is methyl 5-[[3-(3,4-dimethoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanylmethyl]furan-2-carboxylate.
What is the SMILES notation for methyl 5-[[3-(3,4-dimethoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanylmethyl]furan-2-carboxylate?
The canonical SMILES for methyl 5-[[3-(3,4-dimethoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanylmethyl]furan-2-carboxylate is COC(=O)c1ccc(CSc2ccc3nnc(-c4ccc(OC)c(OC)c4)n3n2)o1.
What is the InChIKey of methyl 5-[[3-(3,4-dimethoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanylmethyl]furan-2-carboxylate?
The InChIKey is MXTLLOFVHXDPFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N4O5S/c1-26-14-6-4-12(10-16(14)27-2)19-22-21-17-8-9-18(23-24(17)19)30-11-13-5-7-15(29-13)20(25)28-3/h4-10H,11H2,1-3H3.
What are the key properties of methyl 5-[[3-(3,4-dimethoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanylmethyl]furan-2-carboxylate?
methyl 5-[[3-(3,4-dimethoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanylmethyl]furan-2-carboxylate has a molecular weight of 426.45 g/mol, XLogP of 3.48, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[3-(3,4-dimethoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanylmethyl]furan-2-carboxylate is sourced from PubChem (CID 3245474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).