6-(furan-2-yl)-3-(3,4,5-trimethoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

C16H14N4O4S — CID 666981

IUPAC6-(furan-2-yl)-3-(3,4,5-trimethoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESCOc1cc(-c2nnc3sc(-c4ccco4)nn23)cc(OC)c1OC
InChIInChI=1S/C16H14N4O4S/c1-21-11-7-9(8-12(22-2)13(11)23-3)14-17-18-16-20(14)19-15(25-16)10-5-4-6-24-10/h4-8H,1-3H3
InChIKeyWNICUXCFYASGBE-UHFFFAOYSA-N
MW358.38 g/mol
LogP3.14
Rot. Bonds5

About 6-(furan-2-yl)-3-(3,4,5-trimethoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

6-(furan-2-yl)-3-(3,4,5-trimethoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (PubChem CID 666981) has the molecular formula C16H14N4O4S and a molecular weight of 358.38 g/mol. Its IUPAC name is 6-(furan-2-yl)-3-(3,4,5-trimethoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.

Molecular Properties

Compound Name6-(furan-2-yl)-3-(3,4,5-trimethoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
PubChem CID666981
Molecular FormulaC16H14N4O4S
Molecular Weight358.38 g/mol
Exact Mass358.07
IUPAC Name6-(furan-2-yl)-3-(3,4,5-trimethoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESCOc1cc(-c2nnc3sc(-c4ccco4)nn23)cc(OC)c1OC
InChIInChI=1S/C16H14N4O4S/c1-21-11-7-9(8-12(22-2)13(11)23-3)14-17-18-16-20(14)19-15(25-16)10-5-4-6-24-10/h4-8H,1-3H3
InChIKeyWNICUXCFYASGBE-UHFFFAOYSA-N
XLogP3.14
TPSA83.91 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.38
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

6-(3,4-Dimethoxyphenyl)-3-(furan-2-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 661498
3-(3,4-Dimethoxyphenyl)-6-(furan-2-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 662318
6-(Furan-2-yl)-3-(3-methoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 662594
6-(3-Ethoxyphenyl)-3-(furan-2-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 662842
3-(Furan-2-yl)-6-(3-methoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 663194
3-(Furan-2-yl)-6-(2-methoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 663270
3-(2-Furyl)-6-phenyl[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 937168
6-(3,4-dimethoxyphenyl)-3-(furan-2-yl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
CID 937381
6-(2,6-Dimethoxyphenyl)-3-(furan-2-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 662811
(5Z)-5-(3-ethoxy-4-propoxybenzylidene)-2-(2-furyl)[1,3]thiazolo[3,2-b][1,2,4]triazol-6(5H)-one
CID 2143534
6-(Furan-3-yl)-3-(4-methoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 73353352
3-(3-Ethoxyphenyl)-6-(furan-2-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 662266

Frequently Asked Questions

What is the IUPAC name of 6-(furan-2-yl)-3-(3,4,5-trimethoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The IUPAC name of 6-(furan-2-yl)-3-(3,4,5-trimethoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (CID 666981) is 6-(furan-2-yl)-3-(3,4,5-trimethoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.
What is the SMILES notation for 6-(furan-2-yl)-3-(3,4,5-trimethoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The canonical SMILES for 6-(furan-2-yl)-3-(3,4,5-trimethoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is COc1cc(-c2nnc3sc(-c4ccco4)nn23)cc(OC)c1OC.
What is the InChIKey of 6-(furan-2-yl)-3-(3,4,5-trimethoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The InChIKey is WNICUXCFYASGBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N4O4S/c1-21-11-7-9(8-12(22-2)13(11)23-3)14-17-18-16-20(14)19-15(25-16)10-5-4-6-24-10/h4-8H,1-3H3.
What are the key properties of 6-(furan-2-yl)-3-(3,4,5-trimethoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
6-(furan-2-yl)-3-(3,4,5-trimethoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole has a molecular weight of 358.38 g/mol, XLogP of 3.14, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(furan-2-yl)-3-(3,4,5-trimethoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is sourced from PubChem (CID 666981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).