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

C12H8N4OS — CID 666537

IUPAC6-(1-benzofuran-2-yl)-3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESCc1nnc2sc(-c3cc4ccccc4o3)nn12
InChIInChI=1S/C12H8N4OS/c1-7-13-14-12-16(7)15-11(18-12)10-6-8-4-2-3-5-9(8)17-10/h2-6H,1H3
InChIKeySRDGCJKZFASGGY-UHFFFAOYSA-N
MW256.29 g/mol
LogP2.91
Rot. Bonds1

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

6-(1-benzofuran-2-yl)-3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (PubChem CID 666537) has the molecular formula C12H8N4OS and a molecular weight of 256.29 g/mol. Its IUPAC name is 6-(1-benzofuran-2-yl)-3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.

Molecular Properties

Compound Name6-(1-benzofuran-2-yl)-3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
PubChem CID666537
Molecular FormulaC12H8N4OS
Molecular Weight256.29 g/mol
Exact Mass256.04
IUPAC Name6-(1-benzofuran-2-yl)-3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESCc1nnc2sc(-c3cc4ccccc4o3)nn12
InChIInChI=1S/C12H8N4OS/c1-7-13-14-12-16(7)15-11(18-12)10-6-8-4-2-3-5-9(8)17-10/h2-6H,1H3
InChIKeySRDGCJKZFASGGY-UHFFFAOYSA-N
XLogP2.91
TPSA56.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.29
LogP ≤ 52.91
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-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The IUPAC name of 6-(1-benzofuran-2-yl)-3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (CID 666537) is 6-(1-benzofuran-2-yl)-3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.
What is the SMILES notation for 6-(1-benzofuran-2-yl)-3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The canonical SMILES for 6-(1-benzofuran-2-yl)-3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is Cc1nnc2sc(-c3cc4ccccc4o3)nn12.
What is the InChIKey of 6-(1-benzofuran-2-yl)-3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The InChIKey is SRDGCJKZFASGGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8N4OS/c1-7-13-14-12-16(7)15-11(18-12)10-6-8-4-2-3-5-9(8)17-10/h2-6H,1H3.
What are the key properties of 6-(1-benzofuran-2-yl)-3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
6-(1-benzofuran-2-yl)-3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole has a molecular weight of 256.29 g/mol, XLogP of 2.91, 1 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-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is sourced from PubChem (CID 666537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).