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

C17H16N4OS — CID 936948

IUPAC3-(4-tert-butylphenyl)-6-(furan-2-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESCC(C)(C)c1ccc(-c2nnc3sc(-c4ccco4)nn23)cc1
InChIInChI=1S/C17H16N4OS/c1-17(2,3)12-8-6-11(7-9-12)14-18-19-16-21(14)20-15(23-16)13-5-4-10-22-13/h4-10H,1-3H3
InChIKeyRTUSQVCJDHMCNR-UHFFFAOYSA-N
MW324.41 g/mol
LogP4.41
Rot. Bonds2

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

3-(4-tert-butylphenyl)-6-(furan-2-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (PubChem CID 936948) has the molecular formula C17H16N4OS and a molecular weight of 324.41 g/mol. Its IUPAC name is 3-(4-tert-butylphenyl)-6-(furan-2-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.

Molecular Properties

Compound Name3-(4-tert-butylphenyl)-6-(furan-2-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
PubChem CID936948
Molecular FormulaC17H16N4OS
Molecular Weight324.41 g/mol
Exact Mass324.10
IUPAC Name3-(4-tert-butylphenyl)-6-(furan-2-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESCC(C)(C)c1ccc(-c2nnc3sc(-c4ccco4)nn23)cc1
InChIInChI=1S/C17H16N4OS/c1-17(2,3)12-8-6-11(7-9-12)14-18-19-16-21(14)20-15(23-16)13-5-4-10-22-13/h4-10H,1-3H3
InChIKeyRTUSQVCJDHMCNR-UHFFFAOYSA-N
XLogP4.41
TPSA56.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.41
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(4-tert-butylphenyl)-6-(furan-2-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The IUPAC name of 3-(4-tert-butylphenyl)-6-(furan-2-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (CID 936948) is 3-(4-tert-butylphenyl)-6-(furan-2-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.
What is the SMILES notation for 3-(4-tert-butylphenyl)-6-(furan-2-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The canonical SMILES for 3-(4-tert-butylphenyl)-6-(furan-2-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is CC(C)(C)c1ccc(-c2nnc3sc(-c4ccco4)nn23)cc1.
What is the InChIKey of 3-(4-tert-butylphenyl)-6-(furan-2-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The InChIKey is RTUSQVCJDHMCNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N4OS/c1-17(2,3)12-8-6-11(7-9-12)14-18-19-16-21(14)20-15(23-16)13-5-4-10-22-13/h4-10H,1-3H3.
What are the key properties of 3-(4-tert-butylphenyl)-6-(furan-2-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
3-(4-tert-butylphenyl)-6-(furan-2-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole has a molecular weight of 324.41 g/mol, XLogP of 4.41, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-tert-butylphenyl)-6-(furan-2-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is sourced from PubChem (CID 936948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).