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

C16H13N5OS — CID 934396

IUPAC6-(4-ethoxyphenyl)-3-pyridin-3-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESCCOc1ccc(-c2nn3c(-c4cccnc4)nnc3s2)cc1
InChIInChI=1S/C16H13N5OS/c1-2-22-13-7-5-11(6-8-13)15-20-21-14(18-19-16(21)23-15)12-4-3-9-17-10-12/h3-10H,2H2,1H3
InChIKeyJBPUTKVOSWJTTD-UHFFFAOYSA-N
MW323.38 g/mol
LogP3.31
Rot. Bonds4

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

6-(4-ethoxyphenyl)-3-pyridin-3-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (PubChem CID 934396) has the molecular formula C16H13N5OS and a molecular weight of 323.38 g/mol. Its IUPAC name is 6-(4-ethoxyphenyl)-3-pyridin-3-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.

Molecular Properties

Compound Name6-(4-ethoxyphenyl)-3-pyridin-3-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
PubChem CID934396
Molecular FormulaC16H13N5OS
Molecular Weight323.38 g/mol
Exact Mass323.08
IUPAC Name6-(4-ethoxyphenyl)-3-pyridin-3-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESCCOc1ccc(-c2nn3c(-c4cccnc4)nnc3s2)cc1
InChIInChI=1S/C16H13N5OS/c1-2-22-13-7-5-11(6-8-13)15-20-21-14(18-19-16(21)23-15)12-4-3-9-17-10-12/h3-10H,2H2,1H3
InChIKeyJBPUTKVOSWJTTD-UHFFFAOYSA-N
XLogP3.31
TPSA65.20 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.38
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-(4-ethoxyphenyl)-3-pyridin-3-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The IUPAC name of 6-(4-ethoxyphenyl)-3-pyridin-3-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (CID 934396) is 6-(4-ethoxyphenyl)-3-pyridin-3-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.
What is the SMILES notation for 6-(4-ethoxyphenyl)-3-pyridin-3-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The canonical SMILES for 6-(4-ethoxyphenyl)-3-pyridin-3-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is CCOc1ccc(-c2nn3c(-c4cccnc4)nnc3s2)cc1.
What is the InChIKey of 6-(4-ethoxyphenyl)-3-pyridin-3-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The InChIKey is JBPUTKVOSWJTTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N5OS/c1-2-22-13-7-5-11(6-8-13)15-20-21-14(18-19-16(21)23-15)12-4-3-9-17-10-12/h3-10H,2H2,1H3.
What are the key properties of 6-(4-ethoxyphenyl)-3-pyridin-3-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
6-(4-ethoxyphenyl)-3-pyridin-3-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole has a molecular weight of 323.38 g/mol, XLogP of 3.31, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-ethoxyphenyl)-3-pyridin-3-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is sourced from PubChem (CID 934396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).