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

C17H14N4OS — CID 937147

IUPAC6-(4-ethoxyphenyl)-3-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESCCOc1ccc(-c2nn3c(-c4ccccc4)nnc3s2)cc1
InChIInChI=1S/C17H14N4OS/c1-2-22-14-10-8-13(9-11-14)16-20-21-15(18-19-17(21)23-16)12-6-4-3-5-7-12/h3-11H,2H2,1H3
InChIKeyMWTMWKBMCCWSOU-UHFFFAOYSA-N
MW322.39 g/mol
LogP3.92
Rot. Bonds4

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

6-(4-ethoxyphenyl)-3-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (PubChem CID 937147) has the molecular formula C17H14N4OS and a molecular weight of 322.39 g/mol. Its IUPAC name is 6-(4-ethoxyphenyl)-3-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.

Molecular Properties

Compound Name6-(4-ethoxyphenyl)-3-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
PubChem CID937147
Molecular FormulaC17H14N4OS
Molecular Weight322.39 g/mol
Exact Mass322.09
IUPAC Name6-(4-ethoxyphenyl)-3-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESCCOc1ccc(-c2nn3c(-c4ccccc4)nnc3s2)cc1
InChIInChI=1S/C17H14N4OS/c1-2-22-14-10-8-13(9-11-14)16-20-21-15(18-19-17(21)23-16)12-6-4-3-5-7-12/h3-11H,2H2,1H3
InChIKeyMWTMWKBMCCWSOU-UHFFFAOYSA-N
XLogP3.92
TPSA52.31 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.39
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-(4-ethoxyphenyl)-3-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The IUPAC name of 6-(4-ethoxyphenyl)-3-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (CID 937147) is 6-(4-ethoxyphenyl)-3-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.
What is the SMILES notation for 6-(4-ethoxyphenyl)-3-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The canonical SMILES for 6-(4-ethoxyphenyl)-3-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is CCOc1ccc(-c2nn3c(-c4ccccc4)nnc3s2)cc1.
What is the InChIKey of 6-(4-ethoxyphenyl)-3-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The InChIKey is MWTMWKBMCCWSOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N4OS/c1-2-22-14-10-8-13(9-11-14)16-20-21-15(18-19-17(21)23-16)12-6-4-3-5-7-12/h3-11H,2H2,1H3.
What are the key properties of 6-(4-ethoxyphenyl)-3-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
6-(4-ethoxyphenyl)-3-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole has a molecular weight of 322.39 g/mol, XLogP of 3.92, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-ethoxyphenyl)-3-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is sourced from PubChem (CID 937147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).