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

C18H17N5O2S — CID 25239884

IUPAC6-(3,4-diethoxyphenyl)-3-pyridin-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESCCOc1ccc(-c2nn3c(-c4ccccn4)nnc3s2)cc1OCC
InChIInChI=1S/C18H17N5O2S/c1-3-24-14-9-8-12(11-15(14)25-4-2)17-22-23-16(20-21-18(23)26-17)13-7-5-6-10-19-13/h5-11H,3-4H2,1-2H3
InChIKeyZIZHELBSHMJGRA-UHFFFAOYSA-N
MW367.43 g/mol
LogP3.71
Rot. Bonds6

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

6-(3,4-diethoxyphenyl)-3-pyridin-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (PubChem CID 25239884) has the molecular formula C18H17N5O2S and a molecular weight of 367.43 g/mol. Its IUPAC name is 6-(3,4-diethoxyphenyl)-3-pyridin-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.

Molecular Properties

Compound Name6-(3,4-diethoxyphenyl)-3-pyridin-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
PubChem CID25239884
Molecular FormulaC18H17N5O2S
Molecular Weight367.43 g/mol
Exact Mass367.11
IUPAC Name6-(3,4-diethoxyphenyl)-3-pyridin-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESCCOc1ccc(-c2nn3c(-c4ccccn4)nnc3s2)cc1OCC
InChIInChI=1S/C18H17N5O2S/c1-3-24-14-9-8-12(11-15(14)25-4-2)17-22-23-16(20-21-18(23)26-17)13-7-5-6-10-19-13/h5-11H,3-4H2,1-2H3
InChIKeyZIZHELBSHMJGRA-UHFFFAOYSA-N
XLogP3.71
TPSA74.43 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.43
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 6-(3,4-diethoxyphenyl)-3-pyridin-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The IUPAC name of 6-(3,4-diethoxyphenyl)-3-pyridin-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (CID 25239884) is 6-(3,4-diethoxyphenyl)-3-pyridin-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.
What is the SMILES notation for 6-(3,4-diethoxyphenyl)-3-pyridin-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The canonical SMILES for 6-(3,4-diethoxyphenyl)-3-pyridin-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is CCOc1ccc(-c2nn3c(-c4ccccn4)nnc3s2)cc1OCC.
What is the InChIKey of 6-(3,4-diethoxyphenyl)-3-pyridin-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The InChIKey is ZIZHELBSHMJGRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N5O2S/c1-3-24-14-9-8-12(11-15(14)25-4-2)17-22-23-16(20-21-18(23)26-17)13-7-5-6-10-19-13/h5-11H,3-4H2,1-2H3.
What are the key properties of 6-(3,4-diethoxyphenyl)-3-pyridin-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
6-(3,4-diethoxyphenyl)-3-pyridin-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole has a molecular weight of 367.43 g/mol, XLogP of 3.71, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3,4-diethoxyphenyl)-3-pyridin-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is sourced from PubChem (CID 25239884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).