6-(1-benzofuran-2-yl)-3-(3-chlorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

C17H9ClN4OS — CID 2227858

IUPAC6-(1-benzofuran-2-yl)-3-(3-chlorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESClc1cccc(-c2nnc3sc(-c4cc5ccccc5o4)nn23)c1
InChIInChI=1S/C17H9ClN4OS/c18-12-6-3-5-11(8-12)15-19-20-17-22(15)21-16(24-17)14-9-10-4-1-2-7-13(10)23-14/h1-9H
InChIKeyOFCRMIAUTUVZTF-UHFFFAOYSA-N
MW352.81 g/mol
LogP4.92
Rot. Bonds2

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

6-(1-benzofuran-2-yl)-3-(3-chlorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (PubChem CID 2227858) has the molecular formula C17H9ClN4OS and a molecular weight of 352.81 g/mol. Its IUPAC name is 6-(1-benzofuran-2-yl)-3-(3-chlorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.

Molecular Properties

Compound Name6-(1-benzofuran-2-yl)-3-(3-chlorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
PubChem CID2227858
Molecular FormulaC17H9ClN4OS
Molecular Weight352.81 g/mol
Exact Mass352.02
IUPAC Name6-(1-benzofuran-2-yl)-3-(3-chlorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESClc1cccc(-c2nnc3sc(-c4cc5ccccc5o4)nn23)c1
InChIInChI=1S/C17H9ClN4OS/c18-12-6-3-5-11(8-12)15-19-20-17-22(15)21-16(24-17)14-9-10-4-1-2-7-13(10)23-14/h1-9H
InChIKeyOFCRMIAUTUVZTF-UHFFFAOYSA-N
XLogP4.92
TPSA56.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.81
LogP ≤ 54.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-(1-benzofuran-2-yl)-3-(3-chlorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The IUPAC name of 6-(1-benzofuran-2-yl)-3-(3-chlorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (CID 2227858) is 6-(1-benzofuran-2-yl)-3-(3-chlorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.
What is the SMILES notation for 6-(1-benzofuran-2-yl)-3-(3-chlorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The canonical SMILES for 6-(1-benzofuran-2-yl)-3-(3-chlorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is Clc1cccc(-c2nnc3sc(-c4cc5ccccc5o4)nn23)c1.
What is the InChIKey of 6-(1-benzofuran-2-yl)-3-(3-chlorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The InChIKey is OFCRMIAUTUVZTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H9ClN4OS/c18-12-6-3-5-11(8-12)15-19-20-17-22(15)21-16(24-17)14-9-10-4-1-2-7-13(10)23-14/h1-9H.
What are the key properties of 6-(1-benzofuran-2-yl)-3-(3-chlorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
6-(1-benzofuran-2-yl)-3-(3-chlorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole has a molecular weight of 352.81 g/mol, XLogP of 4.92, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1-benzofuran-2-yl)-3-(3-chlorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is sourced from PubChem (CID 2227858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).