3-pyridin-2-yl-6-(3,4,5-trimethoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

C17H15N5O3S — CID 663187

IUPAC3-pyridin-2-yl-6-(3,4,5-trimethoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESCOc1cc(-c2nn3c(-c4ccccn4)nnc3s2)cc(OC)c1OC
InChIInChI=1S/C17H15N5O3S/c1-23-12-8-10(9-13(24-2)14(12)25-3)16-21-22-15(19-20-17(22)26-16)11-6-4-5-7-18-11/h4-9H,1-3H3
InChIKeyGXFDAQDVLPTKHF-UHFFFAOYSA-N
MW369.41 g/mol
LogP2.94
Rot. Bonds5

About 3-pyridin-2-yl-6-(3,4,5-trimethoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

3-pyridin-2-yl-6-(3,4,5-trimethoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (PubChem CID 663187) has the molecular formula C17H15N5O3S and a molecular weight of 369.41 g/mol. Its IUPAC name is 3-pyridin-2-yl-6-(3,4,5-trimethoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.

Molecular Properties

Compound Name3-pyridin-2-yl-6-(3,4,5-trimethoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
PubChem CID663187
Molecular FormulaC17H15N5O3S
Molecular Weight369.41 g/mol
Exact Mass369.09
IUPAC Name3-pyridin-2-yl-6-(3,4,5-trimethoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESCOc1cc(-c2nn3c(-c4ccccn4)nnc3s2)cc(OC)c1OC
InChIInChI=1S/C17H15N5O3S/c1-23-12-8-10(9-13(24-2)14(12)25-3)16-21-22-15(19-20-17(22)26-16)11-6-4-5-7-18-11/h4-9H,1-3H3
InChIKeyGXFDAQDVLPTKHF-UHFFFAOYSA-N
XLogP2.94
TPSA83.66 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.41
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-pyridin-2-yl-6-(3,4,5-trimethoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The IUPAC name of 3-pyridin-2-yl-6-(3,4,5-trimethoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (CID 663187) is 3-pyridin-2-yl-6-(3,4,5-trimethoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.
What is the SMILES notation for 3-pyridin-2-yl-6-(3,4,5-trimethoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The canonical SMILES for 3-pyridin-2-yl-6-(3,4,5-trimethoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is COc1cc(-c2nn3c(-c4ccccn4)nnc3s2)cc(OC)c1OC.
What is the InChIKey of 3-pyridin-2-yl-6-(3,4,5-trimethoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The InChIKey is GXFDAQDVLPTKHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N5O3S/c1-23-12-8-10(9-13(24-2)14(12)25-3)16-21-22-15(19-20-17(22)26-16)11-6-4-5-7-18-11/h4-9H,1-3H3.
What are the key properties of 3-pyridin-2-yl-6-(3,4,5-trimethoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
3-pyridin-2-yl-6-(3,4,5-trimethoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole has a molecular weight of 369.41 g/mol, XLogP of 2.94, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-pyridin-2-yl-6-(3,4,5-trimethoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is sourced from PubChem (CID 663187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).