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

C15H12N4O2S2 — CID 3163969

IUPAC6-(3,4-dimethoxyphenyl)-3-thiophen-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESCOc1ccc(-c2nn3c(-c4cccs4)nnc3s2)cc1OC
InChIInChI=1S/C15H12N4O2S2/c1-20-10-6-5-9(8-11(10)21-2)14-18-19-13(12-4-3-7-22-12)16-17-15(19)23-14/h3-8H,1-2H3
InChIKeyYTGYWPTWNBGCLG-UHFFFAOYSA-N
MW344.42 g/mol
LogP3.60
Rot. Bonds4

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

6-(3,4-dimethoxyphenyl)-3-thiophen-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (PubChem CID 3163969) has the molecular formula C15H12N4O2S2 and a molecular weight of 344.42 g/mol. Its IUPAC name is 6-(3,4-dimethoxyphenyl)-3-thiophen-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.

Molecular Properties

Compound Name6-(3,4-dimethoxyphenyl)-3-thiophen-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
PubChem CID3163969
Molecular FormulaC15H12N4O2S2
Molecular Weight344.42 g/mol
Exact Mass344.04
IUPAC Name6-(3,4-dimethoxyphenyl)-3-thiophen-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESCOc1ccc(-c2nn3c(-c4cccs4)nnc3s2)cc1OC
InChIInChI=1S/C15H12N4O2S2/c1-20-10-6-5-9(8-11(10)21-2)14-18-19-13(12-4-3-7-22-12)16-17-15(19)23-14/h3-8H,1-2H3
InChIKeyYTGYWPTWNBGCLG-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 6-(3,4-dimethoxyphenyl)-3-thiophen-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The IUPAC name of 6-(3,4-dimethoxyphenyl)-3-thiophen-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (CID 3163969) is 6-(3,4-dimethoxyphenyl)-3-thiophen-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.
What is the SMILES notation for 6-(3,4-dimethoxyphenyl)-3-thiophen-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The canonical SMILES for 6-(3,4-dimethoxyphenyl)-3-thiophen-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is COc1ccc(-c2nn3c(-c4cccs4)nnc3s2)cc1OC.
What is the InChIKey of 6-(3,4-dimethoxyphenyl)-3-thiophen-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The InChIKey is YTGYWPTWNBGCLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N4O2S2/c1-20-10-6-5-9(8-11(10)21-2)14-18-19-13(12-4-3-7-22-12)16-17-15(19)23-14/h3-8H,1-2H3.
What are the key properties of 6-(3,4-dimethoxyphenyl)-3-thiophen-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
6-(3,4-dimethoxyphenyl)-3-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 6-(3,4-dimethoxyphenyl)-3-thiophen-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is sourced from PubChem (CID 3163969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).