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

C15H12N4O2S2 — CID 661678

IUPAC3-(3,4-dimethoxyphenyl)-6-thiophen-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESCOc1ccc(-c2nnc3sc(-c4cccs4)nn23)cc1OC
InChIInChI=1S/C15H12N4O2S2/c1-20-10-6-5-9(8-11(10)21-2)13-16-17-15-19(13)18-14(23-15)12-4-3-7-22-12/h3-8H,1-2H3
InChIKeyFHXPMSUMSKSGTK-UHFFFAOYSA-N
MW344.42 g/mol
LogP3.60
Rot. Bonds4

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

3-(3,4-dimethoxyphenyl)-6-thiophen-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (PubChem CID 661678) has the molecular formula C15H12N4O2S2 and a molecular weight of 344.42 g/mol. Its IUPAC name is 3-(3,4-dimethoxyphenyl)-6-thiophen-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.

Molecular Properties

Compound Name3-(3,4-dimethoxyphenyl)-6-thiophen-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
PubChem CID661678
Molecular FormulaC15H12N4O2S2
Molecular Weight344.42 g/mol
Exact Mass344.04
IUPAC Name3-(3,4-dimethoxyphenyl)-6-thiophen-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESCOc1ccc(-c2nnc3sc(-c4cccs4)nn23)cc1OC
InChIInChI=1S/C15H12N4O2S2/c1-20-10-6-5-9(8-11(10)21-2)13-16-17-15-19(13)18-14(23-15)12-4-3-7-22-12/h3-8H,1-2H3
InChIKeyFHXPMSUMSKSGTK-UHFFFAOYSA-N
XLogP3.60
TPSA61.54 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.42
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dimethoxyphenyl)-6-thiophen-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The IUPAC name of 3-(3,4-dimethoxyphenyl)-6-thiophen-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (CID 661678) is 3-(3,4-dimethoxyphenyl)-6-thiophen-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.
What is the SMILES notation for 3-(3,4-dimethoxyphenyl)-6-thiophen-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The canonical SMILES for 3-(3,4-dimethoxyphenyl)-6-thiophen-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is COc1ccc(-c2nnc3sc(-c4cccs4)nn23)cc1OC.
What is the InChIKey of 3-(3,4-dimethoxyphenyl)-6-thiophen-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The InChIKey is FHXPMSUMSKSGTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N4O2S2/c1-20-10-6-5-9(8-11(10)21-2)13-16-17-15-19(13)18-14(23-15)12-4-3-7-22-12/h3-8H,1-2H3.
What are the key properties of 3-(3,4-dimethoxyphenyl)-6-thiophen-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
3-(3,4-dimethoxyphenyl)-6-thiophen-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole has a molecular weight of 344.42 g/mol, XLogP of 3.60, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dimethoxyphenyl)-6-thiophen-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is sourced from PubChem (CID 661678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).