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

C20H20N4O3S — CID 662235

IUPAC6-(2,5-dimethoxyphenyl)-3-(3-ethoxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
SMILESCCOc1cccc(-c2nnc3n2N=C(c2cc(OC)ccc2OC)CS3)c1
InChIInChI=1S/C20H20N4O3S/c1-4-27-15-7-5-6-13(10-15)19-21-22-20-24(19)23-17(12-28-20)16-11-14(25-2)8-9-18(16)26-3/h5-11H,4,12H2,1-3H3
InChIKeyRGVLXCJEACYJJP-UHFFFAOYSA-N
MW396.47 g/mol
LogP3.72
Rot. Bonds6

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

6-(2,5-dimethoxyphenyl)-3-(3-ethoxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine (PubChem CID 662235) has the molecular formula C20H20N4O3S and a molecular weight of 396.47 g/mol. Its IUPAC name is 6-(2,5-dimethoxyphenyl)-3-(3-ethoxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine.

Molecular Properties

Compound Name6-(2,5-dimethoxyphenyl)-3-(3-ethoxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
PubChem CID662235
Molecular FormulaC20H20N4O3S
Molecular Weight396.47 g/mol
Exact Mass396.13
IUPAC Name6-(2,5-dimethoxyphenyl)-3-(3-ethoxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
SMILESCCOc1cccc(-c2nnc3n2N=C(c2cc(OC)ccc2OC)CS3)c1
InChIInChI=1S/C20H20N4O3S/c1-4-27-15-7-5-6-13(10-15)19-21-22-20-24(19)23-17(12-28-20)16-11-14(25-2)8-9-18(16)26-3/h5-11H,4,12H2,1-3H3
InChIKeyRGVLXCJEACYJJP-UHFFFAOYSA-N
XLogP3.72
TPSA70.76 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.47
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 6-(2,5-dimethoxyphenyl)-3-(3-ethoxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine?
The IUPAC name of 6-(2,5-dimethoxyphenyl)-3-(3-ethoxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine (CID 662235) is 6-(2,5-dimethoxyphenyl)-3-(3-ethoxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine.
What is the SMILES notation for 6-(2,5-dimethoxyphenyl)-3-(3-ethoxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine?
The canonical SMILES for 6-(2,5-dimethoxyphenyl)-3-(3-ethoxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine is CCOc1cccc(-c2nnc3n2N=C(c2cc(OC)ccc2OC)CS3)c1.
What is the InChIKey of 6-(2,5-dimethoxyphenyl)-3-(3-ethoxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine?
The InChIKey is RGVLXCJEACYJJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O3S/c1-4-27-15-7-5-6-13(10-15)19-21-22-20-24(19)23-17(12-28-20)16-11-14(25-2)8-9-18(16)26-3/h5-11H,4,12H2,1-3H3.
What are the key properties of 6-(2,5-dimethoxyphenyl)-3-(3-ethoxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine?
6-(2,5-dimethoxyphenyl)-3-(3-ethoxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine has a molecular weight of 396.47 g/mol, XLogP of 3.72, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,5-dimethoxyphenyl)-3-(3-ethoxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine is sourced from PubChem (CID 662235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).