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

C16H14N4O3S2 — CID 666377

IUPAC6-thiophen-2-yl-3-(3,4,5-trimethoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESCOc1cc(-c2nnc3sc(-c4cccs4)nn23)cc(OC)c1OC
InChIInChI=1S/C16H14N4O3S2/c1-21-10-7-9(8-11(22-2)13(10)23-3)14-17-18-16-20(14)19-15(25-16)12-5-4-6-24-12/h4-8H,1-3H3
InChIKeyYFCKJIMEOCHEDU-UHFFFAOYSA-N
MW374.45 g/mol
LogP3.61
Rot. Bonds5

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

6-thiophen-2-yl-3-(3,4,5-trimethoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (PubChem CID 666377) has the molecular formula C16H14N4O3S2 and a molecular weight of 374.45 g/mol. Its IUPAC name is 6-thiophen-2-yl-3-(3,4,5-trimethoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.

Molecular Properties

Compound Name6-thiophen-2-yl-3-(3,4,5-trimethoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
PubChem CID666377
Molecular FormulaC16H14N4O3S2
Molecular Weight374.45 g/mol
Exact Mass374.05
IUPAC Name6-thiophen-2-yl-3-(3,4,5-trimethoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESCOc1cc(-c2nnc3sc(-c4cccs4)nn23)cc(OC)c1OC
InChIInChI=1S/C16H14N4O3S2/c1-21-10-7-9(8-11(22-2)13(10)23-3)14-17-18-16-20(14)19-15(25-16)12-5-4-6-24-12/h4-8H,1-3H3
InChIKeyYFCKJIMEOCHEDU-UHFFFAOYSA-N
XLogP3.61
TPSA70.77 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.45
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 6-thiophen-2-yl-3-(3,4,5-trimethoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The IUPAC name of 6-thiophen-2-yl-3-(3,4,5-trimethoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (CID 666377) is 6-thiophen-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-thiophen-2-yl-3-(3,4,5-trimethoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The canonical SMILES for 6-thiophen-2-yl-3-(3,4,5-trimethoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is COc1cc(-c2nnc3sc(-c4cccs4)nn23)cc(OC)c1OC.
What is the InChIKey of 6-thiophen-2-yl-3-(3,4,5-trimethoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The InChIKey is YFCKJIMEOCHEDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N4O3S2/c1-21-10-7-9(8-11(22-2)13(10)23-3)14-17-18-16-20(14)19-15(25-16)12-5-4-6-24-12/h4-8H,1-3H3.
What are the key properties of 6-thiophen-2-yl-3-(3,4,5-trimethoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
6-thiophen-2-yl-3-(3,4,5-trimethoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole has a molecular weight of 374.45 g/mol, XLogP of 3.61, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-thiophen-2-yl-3-(3,4,5-trimethoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is sourced from PubChem (CID 666377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).