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

C20H20N4O4S — CID 3492181

IUPAC3,6-bis(3,4-dimethoxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
SMILESCOc1ccc(C2=Nn3c(nnc3-c3ccc(OC)c(OC)c3)SC2)cc1OC
InChIInChI=1S/C20H20N4O4S/c1-25-15-7-5-12(9-17(15)27-3)14-11-29-20-22-21-19(24(20)23-14)13-6-8-16(26-2)18(10-13)28-4/h5-10H,11H2,1-4H3
InChIKeyMRORVGVWPLDEFD-UHFFFAOYSA-N
MW412.47 g/mol
LogP3.34
Rot. Bonds6

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

3,6-bis(3,4-dimethoxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine (PubChem CID 3492181) has the molecular formula C20H20N4O4S and a molecular weight of 412.47 g/mol. Its IUPAC name is 3,6-bis(3,4-dimethoxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine.

Molecular Properties

Compound Name3,6-bis(3,4-dimethoxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
PubChem CID3492181
Molecular FormulaC20H20N4O4S
Molecular Weight412.47 g/mol
Exact Mass412.12
IUPAC Name3,6-bis(3,4-dimethoxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
SMILESCOc1ccc(C2=Nn3c(nnc3-c3ccc(OC)c(OC)c3)SC2)cc1OC
InChIInChI=1S/C20H20N4O4S/c1-25-15-7-5-12(9-17(15)27-3)14-11-29-20-22-21-19(24(20)23-14)13-6-8-16(26-2)18(10-13)28-4/h5-10H,11H2,1-4H3
InChIKeyMRORVGVWPLDEFD-UHFFFAOYSA-N
XLogP3.34
TPSA79.99 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.47
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3,6-bis(3,4-dimethoxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine?
The IUPAC name of 3,6-bis(3,4-dimethoxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine (CID 3492181) is 3,6-bis(3,4-dimethoxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine.
What is the SMILES notation for 3,6-bis(3,4-dimethoxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine?
The canonical SMILES for 3,6-bis(3,4-dimethoxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine is COc1ccc(C2=Nn3c(nnc3-c3ccc(OC)c(OC)c3)SC2)cc1OC.
What is the InChIKey of 3,6-bis(3,4-dimethoxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine?
The InChIKey is MRORVGVWPLDEFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O4S/c1-25-15-7-5-12(9-17(15)27-3)14-11-29-20-22-21-19(24(20)23-14)13-6-8-16(26-2)18(10-13)28-4/h5-10H,11H2,1-4H3.
What are the key properties of 3,6-bis(3,4-dimethoxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine?
3,6-bis(3,4-dimethoxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine has a molecular weight of 412.47 g/mol, XLogP of 3.34, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-bis(3,4-dimethoxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine is sourced from PubChem (CID 3492181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).