6-(2,6-dimethoxyphenyl)-3-(3-phenyl-1H-pyrazol-5-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

C20H16N6O2S — CID 665493

IUPAC6-(2,6-dimethoxyphenyl)-3-(3-phenyl-1H-pyrazol-5-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESCOc1cccc(OC)c1-c1nn2c(-c3cc(-c4ccccc4)n[nH]3)nnc2s1
InChIInChI=1S/C20H16N6O2S/c1-27-15-9-6-10-16(28-2)17(15)19-25-26-18(23-24-20(26)29-19)14-11-13(21-22-14)12-7-4-3-5-8-12/h3-11H,1-2H3,(H,21,22)
InChIKeyFADKMVWORSHBKJ-UHFFFAOYSA-N
MW404.46 g/mol
LogP3.93
Rot. Bonds5

About 6-(2,6-dimethoxyphenyl)-3-(3-phenyl-1H-pyrazol-5-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

6-(2,6-dimethoxyphenyl)-3-(3-phenyl-1H-pyrazol-5-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (PubChem CID 665493) has the molecular formula C20H16N6O2S and a molecular weight of 404.46 g/mol. Its IUPAC name is 6-(2,6-dimethoxyphenyl)-3-(3-phenyl-1H-pyrazol-5-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.

Molecular Properties

Compound Name6-(2,6-dimethoxyphenyl)-3-(3-phenyl-1H-pyrazol-5-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
PubChem CID665493
Molecular FormulaC20H16N6O2S
Molecular Weight404.46 g/mol
Exact Mass404.11
IUPAC Name6-(2,6-dimethoxyphenyl)-3-(3-phenyl-1H-pyrazol-5-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESCOc1cccc(OC)c1-c1nn2c(-c3cc(-c4ccccc4)n[nH]3)nnc2s1
InChIInChI=1S/C20H16N6O2S/c1-27-15-9-6-10-16(28-2)17(15)19-25-26-18(23-24-20(26)29-19)14-11-13(21-22-14)12-7-4-3-5-8-12/h3-11H,1-2H3,(H,21,22)
InChIKeyFADKMVWORSHBKJ-UHFFFAOYSA-N
XLogP3.93
TPSA90.22 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.46
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 6-(2,6-dimethoxyphenyl)-3-(3-phenyl-1H-pyrazol-5-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The IUPAC name of 6-(2,6-dimethoxyphenyl)-3-(3-phenyl-1H-pyrazol-5-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (CID 665493) is 6-(2,6-dimethoxyphenyl)-3-(3-phenyl-1H-pyrazol-5-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.
What is the SMILES notation for 6-(2,6-dimethoxyphenyl)-3-(3-phenyl-1H-pyrazol-5-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The canonical SMILES for 6-(2,6-dimethoxyphenyl)-3-(3-phenyl-1H-pyrazol-5-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is COc1cccc(OC)c1-c1nn2c(-c3cc(-c4ccccc4)n[nH]3)nnc2s1.
What is the InChIKey of 6-(2,6-dimethoxyphenyl)-3-(3-phenyl-1H-pyrazol-5-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The InChIKey is FADKMVWORSHBKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N6O2S/c1-27-15-9-6-10-16(28-2)17(15)19-25-26-18(23-24-20(26)29-19)14-11-13(21-22-14)12-7-4-3-5-8-12/h3-11H,1-2H3,(H,21,22).
What are the key properties of 6-(2,6-dimethoxyphenyl)-3-(3-phenyl-1H-pyrazol-5-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
6-(2,6-dimethoxyphenyl)-3-(3-phenyl-1H-pyrazol-5-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole has a molecular weight of 404.46 g/mol, XLogP of 3.93, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,6-dimethoxyphenyl)-3-(3-phenyl-1H-pyrazol-5-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is sourced from PubChem (CID 665493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).