3-[3-(2,4-dichlorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]-5-phenyl-1,2-oxazole

C18H9Cl2N5OS — CID 42581500

IUPAC3-[3-(2,4-dichlorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]-5-phenyl-1,2-oxazole
SMILESClc1ccc(-c2nnc3sc(-c4cc(-c5ccccc5)on4)nn23)c(Cl)c1
InChIInChI=1S/C18H9Cl2N5OS/c19-11-6-7-12(13(20)8-11)16-21-22-18-25(16)23-17(27-18)14-9-15(26-24-14)10-4-2-1-3-5-10/h1-9H
InChIKeyXNEGGNYIIZJLNX-UHFFFAOYSA-N
MW414.28 g/mol
LogP5.48
Rot. Bonds3

About 3-[3-(2,4-dichlorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]-5-phenyl-1,2-oxazole

3-[3-(2,4-dichlorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]-5-phenyl-1,2-oxazole (PubChem CID 42581500) has the molecular formula C18H9Cl2N5OS and a molecular weight of 414.28 g/mol. Its IUPAC name is 3-[3-(2,4-dichlorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]-5-phenyl-1,2-oxazole.

Molecular Properties

Compound Name3-[3-(2,4-dichlorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]-5-phenyl-1,2-oxazole
PubChem CID42581500
Molecular FormulaC18H9Cl2N5OS
Molecular Weight414.28 g/mol
Exact Mass412.99
IUPAC Name3-[3-(2,4-dichlorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]-5-phenyl-1,2-oxazole
SMILESClc1ccc(-c2nnc3sc(-c4cc(-c5ccccc5)on4)nn23)c(Cl)c1
InChIInChI=1S/C18H9Cl2N5OS/c19-11-6-7-12(13(20)8-11)16-21-22-18-25(16)23-17(27-18)14-9-15(26-24-14)10-4-2-1-3-5-10/h1-9H
InChIKeyXNEGGNYIIZJLNX-UHFFFAOYSA-N
XLogP5.48
TPSA69.11 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.28
LogP ≤ 55.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(2,4-dichlorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]-5-phenyl-1,2-oxazole?
The IUPAC name of 3-[3-(2,4-dichlorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]-5-phenyl-1,2-oxazole (CID 42581500) is 3-[3-(2,4-dichlorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]-5-phenyl-1,2-oxazole.
What is the SMILES notation for 3-[3-(2,4-dichlorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]-5-phenyl-1,2-oxazole?
The canonical SMILES for 3-[3-(2,4-dichlorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]-5-phenyl-1,2-oxazole is Clc1ccc(-c2nnc3sc(-c4cc(-c5ccccc5)on4)nn23)c(Cl)c1.
What is the InChIKey of 3-[3-(2,4-dichlorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]-5-phenyl-1,2-oxazole?
The InChIKey is XNEGGNYIIZJLNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H9Cl2N5OS/c19-11-6-7-12(13(20)8-11)16-21-22-18-25(16)23-17(27-18)14-9-15(26-24-14)10-4-2-1-3-5-10/h1-9H.
What are the key properties of 3-[3-(2,4-dichlorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]-5-phenyl-1,2-oxazole?
3-[3-(2,4-dichlorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]-5-phenyl-1,2-oxazole has a molecular weight of 414.28 g/mol, XLogP of 5.48, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(2,4-dichlorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]-5-phenyl-1,2-oxazole is sourced from PubChem (CID 42581500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).