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

C17H10N4OS — CID 848741

IUPAC6-(1-benzofuran-2-yl)-3-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESc1ccc(-c2nnc3sc(-c4cc5ccccc5o4)nn23)cc1
InChIInChI=1S/C17H10N4OS/c1-2-6-11(7-3-1)15-18-19-17-21(15)20-16(23-17)14-10-12-8-4-5-9-13(12)22-14/h1-10H
InChIKeyGVLSMMHOYGMDPM-UHFFFAOYSA-N
MW318.36 g/mol
LogP4.27
Rot. Bonds2

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

6-(1-benzofuran-2-yl)-3-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (PubChem CID 848741) has the molecular formula C17H10N4OS and a molecular weight of 318.36 g/mol. Its IUPAC name is 6-(1-benzofuran-2-yl)-3-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.

Molecular Properties

Compound Name6-(1-benzofuran-2-yl)-3-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
PubChem CID848741
Molecular FormulaC17H10N4OS
Molecular Weight318.36 g/mol
Exact Mass318.06
IUPAC Name6-(1-benzofuran-2-yl)-3-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESc1ccc(-c2nnc3sc(-c4cc5ccccc5o4)nn23)cc1
InChIInChI=1S/C17H10N4OS/c1-2-6-11(7-3-1)15-18-19-17-21(15)20-16(23-17)14-10-12-8-4-5-9-13(12)22-14/h1-10H
InChIKeyGVLSMMHOYGMDPM-UHFFFAOYSA-N
XLogP4.27
TPSA56.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.36
LogP ≤ 54.27
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-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The IUPAC name of 6-(1-benzofuran-2-yl)-3-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (CID 848741) is 6-(1-benzofuran-2-yl)-3-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.
What is the SMILES notation for 6-(1-benzofuran-2-yl)-3-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The canonical SMILES for 6-(1-benzofuran-2-yl)-3-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is c1ccc(-c2nnc3sc(-c4cc5ccccc5o4)nn23)cc1.
What is the InChIKey of 6-(1-benzofuran-2-yl)-3-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The InChIKey is GVLSMMHOYGMDPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10N4OS/c1-2-6-11(7-3-1)15-18-19-17-21(15)20-16(23-17)14-10-12-8-4-5-9-13(12)22-14/h1-10H.
What are the key properties of 6-(1-benzofuran-2-yl)-3-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
6-(1-benzofuran-2-yl)-3-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole has a molecular weight of 318.36 g/mol, XLogP of 4.27, 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-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is sourced from PubChem (CID 848741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).