3-benzyl-6-(furan-2-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

C14H10N4OS — CID 848717

IUPAC3-benzyl-6-(furan-2-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESc1ccc(Cc2nnc3sc(-c4ccco4)nn23)cc1
InChIInChI=1S/C14H10N4OS/c1-2-5-10(6-3-1)9-12-15-16-14-18(12)17-13(20-14)11-7-4-8-19-11/h1-8H,9H2
InChIKeyCCKCODMYWHWMDN-UHFFFAOYSA-N
MW282.33 g/mol
LogP3.04
Rot. Bonds3

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

3-benzyl-6-(furan-2-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (PubChem CID 848717) has the molecular formula C14H10N4OS and a molecular weight of 282.33 g/mol. Its IUPAC name is 3-benzyl-6-(furan-2-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.

Molecular Properties

Compound Name3-benzyl-6-(furan-2-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
PubChem CID848717
Molecular FormulaC14H10N4OS
Molecular Weight282.33 g/mol
Exact Mass282.06
IUPAC Name3-benzyl-6-(furan-2-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESc1ccc(Cc2nnc3sc(-c4ccco4)nn23)cc1
InChIInChI=1S/C14H10N4OS/c1-2-5-10(6-3-1)9-12-15-16-14-18(12)17-13(20-14)11-7-4-8-19-11/h1-8H,9H2
InChIKeyCCKCODMYWHWMDN-UHFFFAOYSA-N
XLogP3.04
TPSA56.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.33
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-benzyl-6-(furan-2-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The IUPAC name of 3-benzyl-6-(furan-2-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (CID 848717) is 3-benzyl-6-(furan-2-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.
What is the SMILES notation for 3-benzyl-6-(furan-2-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The canonical SMILES for 3-benzyl-6-(furan-2-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is c1ccc(Cc2nnc3sc(-c4ccco4)nn23)cc1.
What is the InChIKey of 3-benzyl-6-(furan-2-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The InChIKey is CCKCODMYWHWMDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10N4OS/c1-2-5-10(6-3-1)9-12-15-16-14-18(12)17-13(20-14)11-7-4-8-19-11/h1-8H,9H2.
What are the key properties of 3-benzyl-6-(furan-2-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
3-benzyl-6-(furan-2-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole has a molecular weight of 282.33 g/mol, XLogP of 3.04, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-6-(furan-2-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is sourced from PubChem (CID 848717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).