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

C21H22N4O3S — CID 662384

IUPAC6-(2,5-dimethoxyphenyl)-3-(3-propan-2-yloxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
SMILESCOc1ccc(OC)c(C2=Nn3c(nnc3-c3cccc(OC(C)C)c3)SC2)c1
InChIInChI=1S/C21H22N4O3S/c1-13(2)28-16-7-5-6-14(10-16)20-22-23-21-25(20)24-18(12-29-21)17-11-15(26-3)8-9-19(17)27-4/h5-11,13H,12H2,1-4H3
InChIKeyBJHKYFFVKNFAFN-UHFFFAOYSA-N
MW410.50 g/mol
LogP4.11
Rot. Bonds6

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

6-(2,5-dimethoxyphenyl)-3-(3-propan-2-yloxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine (PubChem CID 662384) has the molecular formula C21H22N4O3S and a molecular weight of 410.50 g/mol. Its IUPAC name is 6-(2,5-dimethoxyphenyl)-3-(3-propan-2-yloxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine.

Molecular Properties

Compound Name6-(2,5-dimethoxyphenyl)-3-(3-propan-2-yloxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
PubChem CID662384
Molecular FormulaC21H22N4O3S
Molecular Weight410.50 g/mol
Exact Mass410.14
IUPAC Name6-(2,5-dimethoxyphenyl)-3-(3-propan-2-yloxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
SMILESCOc1ccc(OC)c(C2=Nn3c(nnc3-c3cccc(OC(C)C)c3)SC2)c1
InChIInChI=1S/C21H22N4O3S/c1-13(2)28-16-7-5-6-14(10-16)20-22-23-21-25(20)24-18(12-29-21)17-11-15(26-3)8-9-19(17)27-4/h5-11,13H,12H2,1-4H3
InChIKeyBJHKYFFVKNFAFN-UHFFFAOYSA-N
XLogP4.11
TPSA70.76 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.50
LogP ≤ 54.11
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-propan-2-yloxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine?
The IUPAC name of 6-(2,5-dimethoxyphenyl)-3-(3-propan-2-yloxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine (CID 662384) is 6-(2,5-dimethoxyphenyl)-3-(3-propan-2-yloxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine.
What is the SMILES notation for 6-(2,5-dimethoxyphenyl)-3-(3-propan-2-yloxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine?
The canonical SMILES for 6-(2,5-dimethoxyphenyl)-3-(3-propan-2-yloxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine is COc1ccc(OC)c(C2=Nn3c(nnc3-c3cccc(OC(C)C)c3)SC2)c1.
What is the InChIKey of 6-(2,5-dimethoxyphenyl)-3-(3-propan-2-yloxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine?
The InChIKey is BJHKYFFVKNFAFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O3S/c1-13(2)28-16-7-5-6-14(10-16)20-22-23-21-25(20)24-18(12-29-21)17-11-15(26-3)8-9-19(17)27-4/h5-11,13H,12H2,1-4H3.
What are the key properties of 6-(2,5-dimethoxyphenyl)-3-(3-propan-2-yloxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine?
6-(2,5-dimethoxyphenyl)-3-(3-propan-2-yloxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine has a molecular weight of 410.50 g/mol, XLogP of 4.11, 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-propan-2-yloxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine is sourced from PubChem (CID 662384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).