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

C20H20N4O4S — CID 663426

IUPAC3-(3-ethoxyphenyl)-6-(3,4,5-trimethoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESCCOc1cccc(-c2nnc3sc(-c4cc(OC)c(OC)c(OC)c4)nn23)c1
InChIInChI=1S/C20H20N4O4S/c1-5-28-14-8-6-7-12(9-14)18-21-22-20-24(18)23-19(29-20)13-10-15(25-2)17(27-4)16(11-13)26-3/h6-11H,5H2,1-4H3
InChIKeyDWVBTTYQZMGCFA-UHFFFAOYSA-N
MW412.47 g/mol
LogP3.94
Rot. Bonds7

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

3-(3-ethoxyphenyl)-6-(3,4,5-trimethoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (PubChem CID 663426) has the molecular formula C20H20N4O4S and a molecular weight of 412.47 g/mol. Its IUPAC name is 3-(3-ethoxyphenyl)-6-(3,4,5-trimethoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.

Molecular Properties

Compound Name3-(3-ethoxyphenyl)-6-(3,4,5-trimethoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
PubChem CID663426
Molecular FormulaC20H20N4O4S
Molecular Weight412.47 g/mol
Exact Mass412.12
IUPAC Name3-(3-ethoxyphenyl)-6-(3,4,5-trimethoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESCCOc1cccc(-c2nnc3sc(-c4cc(OC)c(OC)c(OC)c4)nn23)c1
InChIInChI=1S/C20H20N4O4S/c1-5-28-14-8-6-7-12(9-14)18-21-22-20-24(18)23-19(29-20)13-10-15(25-2)17(27-4)16(11-13)26-3/h6-11H,5H2,1-4H3
InChIKeyDWVBTTYQZMGCFA-UHFFFAOYSA-N
XLogP3.94
TPSA80.00 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.47
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

3-(2,4-dimethoxyphenyl)-6-(3,4-dimethoxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
CID 17757139
6-phenyl-3-(3,4,5-trimethoxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
CID 662336
3-Cyclohexyl-6-(3,4-dimethoxyphenyl)[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 662408
6-(4-methoxyphenyl)-3-(3,4,5-trimethoxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
CID 3752163
triazolothiadiazine, 5H
CID 17757158
6-Cyclohexyl-3-(3,4,5-trimethoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 662261
3-(3-Methylphenyl)-6-(3,4,5-trimethoxyphenyl)[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 662306
3-(4-Ethoxyphenyl)-6-(phenoxymethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 662370
3-(3-Ethoxyphenyl)-6-(phenoxymethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 662465
6-Cyclohexyl-3-(3-methoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 662755
6-(3,4-Dimethoxyphenyl)-3-(3-methylphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 662820
6-(4-Methoxyphenyl)-3-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 662977

Frequently Asked Questions

What is the IUPAC name of 3-(3-ethoxyphenyl)-6-(3,4,5-trimethoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The IUPAC name of 3-(3-ethoxyphenyl)-6-(3,4,5-trimethoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (CID 663426) is 3-(3-ethoxyphenyl)-6-(3,4,5-trimethoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.
What is the SMILES notation for 3-(3-ethoxyphenyl)-6-(3,4,5-trimethoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The canonical SMILES for 3-(3-ethoxyphenyl)-6-(3,4,5-trimethoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is CCOc1cccc(-c2nnc3sc(-c4cc(OC)c(OC)c(OC)c4)nn23)c1.
What is the InChIKey of 3-(3-ethoxyphenyl)-6-(3,4,5-trimethoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The InChIKey is DWVBTTYQZMGCFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O4S/c1-5-28-14-8-6-7-12(9-14)18-21-22-20-24(18)23-19(29-20)13-10-15(25-2)17(27-4)16(11-13)26-3/h6-11H,5H2,1-4H3.
What are the key properties of 3-(3-ethoxyphenyl)-6-(3,4,5-trimethoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
3-(3-ethoxyphenyl)-6-(3,4,5-trimethoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole has a molecular weight of 412.47 g/mol, XLogP of 3.94, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-ethoxyphenyl)-6-(3,4,5-trimethoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is sourced from PubChem (CID 663426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).