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

C19H18N4O4S — CID 141457992

IUPAC6-(4-methoxyphenyl)-3-(2,3,4-trimethoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESCOc1ccc(-c2nn3c(-c4ccc(OC)c(OC)c4OC)nnc3s2)cc1
InChIInChI=1S/C19H18N4O4S/c1-24-12-7-5-11(6-8-12)18-22-23-17(20-21-19(23)28-18)13-9-10-14(25-2)16(27-4)15(13)26-3/h5-10H,1-4H3
InChIKeyWHWMDDOCXAHVHZ-UHFFFAOYSA-N
MW398.44 g/mol
LogP3.55
Rot. Bonds6

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

6-(4-methoxyphenyl)-3-(2,3,4-trimethoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (PubChem CID 141457992) has the molecular formula C19H18N4O4S and a molecular weight of 398.44 g/mol. Its IUPAC name is 6-(4-methoxyphenyl)-3-(2,3,4-trimethoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.

Molecular Properties

Compound Name6-(4-methoxyphenyl)-3-(2,3,4-trimethoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
PubChem CID141457992
Molecular FormulaC19H18N4O4S
Molecular Weight398.44 g/mol
Exact Mass398.10
IUPAC Name6-(4-methoxyphenyl)-3-(2,3,4-trimethoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESCOc1ccc(-c2nn3c(-c4ccc(OC)c(OC)c4OC)nnc3s2)cc1
InChIInChI=1S/C19H18N4O4S/c1-24-12-7-5-11(6-8-12)18-22-23-17(20-21-19(23)28-18)13-9-10-14(25-2)16(27-4)15(13)26-3/h5-10H,1-4H3
InChIKeyWHWMDDOCXAHVHZ-UHFFFAOYSA-N
XLogP3.55
TPSA80.00 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.44
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 6-(4-methoxyphenyl)-3-(2,3,4-trimethoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The IUPAC name of 6-(4-methoxyphenyl)-3-(2,3,4-trimethoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (CID 141457992) is 6-(4-methoxyphenyl)-3-(2,3,4-trimethoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.
What is the SMILES notation for 6-(4-methoxyphenyl)-3-(2,3,4-trimethoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The canonical SMILES for 6-(4-methoxyphenyl)-3-(2,3,4-trimethoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is COc1ccc(-c2nn3c(-c4ccc(OC)c(OC)c4OC)nnc3s2)cc1.
What is the InChIKey of 6-(4-methoxyphenyl)-3-(2,3,4-trimethoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The InChIKey is WHWMDDOCXAHVHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N4O4S/c1-24-12-7-5-11(6-8-12)18-22-23-17(20-21-19(23)28-18)13-9-10-14(25-2)16(27-4)15(13)26-3/h5-10H,1-4H3.
What are the key properties of 6-(4-methoxyphenyl)-3-(2,3,4-trimethoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
6-(4-methoxyphenyl)-3-(2,3,4-trimethoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole has a molecular weight of 398.44 g/mol, XLogP of 3.55, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-methoxyphenyl)-3-(2,3,4-trimethoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is sourced from PubChem (CID 141457992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).