3-(3,4-dimethoxyphenyl)-6-(1-phenylpropyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

C20H20N4O2S — CID 17190051

IUPAC3-(3,4-dimethoxyphenyl)-6-(1-phenylpropyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESCCC(c1ccccc1)c1nn2c(-c3ccc(OC)c(OC)c3)nnc2s1
InChIInChI=1S/C20H20N4O2S/c1-4-15(13-8-6-5-7-9-13)19-23-24-18(21-22-20(24)27-19)14-10-11-16(25-2)17(12-14)26-3/h5-12,15H,4H2,1-3H3
InChIKeyCPYBROOTXIGWEB-UHFFFAOYSA-N
MW380.47 g/mol
LogP4.41
Rot. Bonds6

About 3-(3,4-dimethoxyphenyl)-6-(1-phenylpropyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

3-(3,4-dimethoxyphenyl)-6-(1-phenylpropyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (PubChem CID 17190051) has the molecular formula C20H20N4O2S and a molecular weight of 380.47 g/mol. Its IUPAC name is 3-(3,4-dimethoxyphenyl)-6-(1-phenylpropyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.

Molecular Properties

Compound Name3-(3,4-dimethoxyphenyl)-6-(1-phenylpropyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
PubChem CID17190051
Molecular FormulaC20H20N4O2S
Molecular Weight380.47 g/mol
Exact Mass380.13
IUPAC Name3-(3,4-dimethoxyphenyl)-6-(1-phenylpropyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESCCC(c1ccccc1)c1nn2c(-c3ccc(OC)c(OC)c3)nnc2s1
InChIInChI=1S/C20H20N4O2S/c1-4-15(13-8-6-5-7-9-13)19-23-24-18(21-22-20(24)27-19)14-10-11-16(25-2)17(12-14)26-3/h5-12,15H,4H2,1-3H3
InChIKeyCPYBROOTXIGWEB-UHFFFAOYSA-N
XLogP4.41
TPSA61.54 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.47
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dimethoxyphenyl)-6-(1-phenylpropyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The IUPAC name of 3-(3,4-dimethoxyphenyl)-6-(1-phenylpropyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (CID 17190051) is 3-(3,4-dimethoxyphenyl)-6-(1-phenylpropyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.
What is the SMILES notation for 3-(3,4-dimethoxyphenyl)-6-(1-phenylpropyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The canonical SMILES for 3-(3,4-dimethoxyphenyl)-6-(1-phenylpropyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is CCC(c1ccccc1)c1nn2c(-c3ccc(OC)c(OC)c3)nnc2s1.
What is the InChIKey of 3-(3,4-dimethoxyphenyl)-6-(1-phenylpropyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The InChIKey is CPYBROOTXIGWEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O2S/c1-4-15(13-8-6-5-7-9-13)19-23-24-18(21-22-20(24)27-19)14-10-11-16(25-2)17(12-14)26-3/h5-12,15H,4H2,1-3H3.
What are the key properties of 3-(3,4-dimethoxyphenyl)-6-(1-phenylpropyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
3-(3,4-dimethoxyphenyl)-6-(1-phenylpropyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole has a molecular weight of 380.47 g/mol, XLogP of 4.41, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dimethoxyphenyl)-6-(1-phenylpropyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is sourced from PubChem (CID 17190051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).