6-(2,5-dimethoxyphenyl)-3-(3,4,5-trimethoxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine

C21H22N4O5S — CID 663406

IUPAC6-(2,5-dimethoxyphenyl)-3-(3,4,5-trimethoxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
SMILESCOc1ccc(OC)c(C2=Nn3c(nnc3-c3cc(OC)c(OC)c(OC)c3)SC2)c1
InChIInChI=1S/C21H22N4O5S/c1-26-13-6-7-16(27-2)14(10-13)15-11-31-21-23-22-20(25(21)24-15)12-8-17(28-3)19(30-5)18(9-12)29-4/h6-10H,11H2,1-5H3
InChIKeyRDCLHQFCTBKPOO-UHFFFAOYSA-N
MW442.50 g/mol
LogP3.35
Rot. Bonds7

About 6-(2,5-dimethoxyphenyl)-3-(3,4,5-trimethoxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine

6-(2,5-dimethoxyphenyl)-3-(3,4,5-trimethoxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine (PubChem CID 663406) has the molecular formula C21H22N4O5S and a molecular weight of 442.50 g/mol. Its IUPAC name is 6-(2,5-dimethoxyphenyl)-3-(3,4,5-trimethoxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine.

Molecular Properties

Compound Name6-(2,5-dimethoxyphenyl)-3-(3,4,5-trimethoxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
PubChem CID663406
Molecular FormulaC21H22N4O5S
Molecular Weight442.50 g/mol
Exact Mass442.13
IUPAC Name6-(2,5-dimethoxyphenyl)-3-(3,4,5-trimethoxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
SMILESCOc1ccc(OC)c(C2=Nn3c(nnc3-c3cc(OC)c(OC)c(OC)c3)SC2)c1
InChIInChI=1S/C21H22N4O5S/c1-26-13-6-7-16(27-2)14(10-13)15-11-31-21-23-22-20(25(21)24-15)12-8-17(28-3)19(30-5)18(9-12)29-4/h6-10H,11H2,1-5H3
InChIKeyRDCLHQFCTBKPOO-UHFFFAOYSA-N
XLogP3.35
TPSA89.22 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.50
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 6-(2,5-dimethoxyphenyl)-3-(3,4,5-trimethoxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine?
The IUPAC name of 6-(2,5-dimethoxyphenyl)-3-(3,4,5-trimethoxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine (CID 663406) is 6-(2,5-dimethoxyphenyl)-3-(3,4,5-trimethoxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine.
What is the SMILES notation for 6-(2,5-dimethoxyphenyl)-3-(3,4,5-trimethoxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine?
The canonical SMILES for 6-(2,5-dimethoxyphenyl)-3-(3,4,5-trimethoxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine is COc1ccc(OC)c(C2=Nn3c(nnc3-c3cc(OC)c(OC)c(OC)c3)SC2)c1.
What is the InChIKey of 6-(2,5-dimethoxyphenyl)-3-(3,4,5-trimethoxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine?
The InChIKey is RDCLHQFCTBKPOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O5S/c1-26-13-6-7-16(27-2)14(10-13)15-11-31-21-23-22-20(25(21)24-15)12-8-17(28-3)19(30-5)18(9-12)29-4/h6-10H,11H2,1-5H3.
What are the key properties of 6-(2,5-dimethoxyphenyl)-3-(3,4,5-trimethoxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine?
6-(2,5-dimethoxyphenyl)-3-(3,4,5-trimethoxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine has a molecular weight of 442.50 g/mol, XLogP of 3.35, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,5-dimethoxyphenyl)-3-(3,4,5-trimethoxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine is sourced from PubChem (CID 663406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).