3-(2-methylfuran-3-yl)-6-(3-prop-2-enoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

C17H14N4O2S — CID 6493890

IUPAC3-(2-methylfuran-3-yl)-6-(3-prop-2-enoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESC=CCOc1cccc(-c2nn3c(-c4ccoc4C)nnc3s2)c1
InChIInChI=1S/C17H14N4O2S/c1-3-8-23-13-6-4-5-12(10-13)16-20-21-15(18-19-17(21)24-16)14-7-9-22-11(14)2/h3-7,9-10H,1,8H2,2H3
InChIKeyBSWBPRGQVQXZAJ-UHFFFAOYSA-N
MW338.39 g/mol
LogP3.99
Rot. Bonds5

About 3-(2-methylfuran-3-yl)-6-(3-prop-2-enoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

3-(2-methylfuran-3-yl)-6-(3-prop-2-enoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (PubChem CID 6493890) has the molecular formula C17H14N4O2S and a molecular weight of 338.39 g/mol. Its IUPAC name is 3-(2-methylfuran-3-yl)-6-(3-prop-2-enoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.

Molecular Properties

Compound Name3-(2-methylfuran-3-yl)-6-(3-prop-2-enoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
PubChem CID6493890
Molecular FormulaC17H14N4O2S
Molecular Weight338.39 g/mol
Exact Mass338.08
IUPAC Name3-(2-methylfuran-3-yl)-6-(3-prop-2-enoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESC=CCOc1cccc(-c2nn3c(-c4ccoc4C)nnc3s2)c1
InChIInChI=1S/C17H14N4O2S/c1-3-8-23-13-6-4-5-12(10-13)16-20-21-15(18-19-17(21)24-16)14-7-9-22-11(14)2/h3-7,9-10H,1,8H2,2H3
InChIKeyBSWBPRGQVQXZAJ-UHFFFAOYSA-N
XLogP3.99
TPSA65.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.39
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(2-methylfuran-3-yl)-6-(3-prop-2-enoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The IUPAC name of 3-(2-methylfuran-3-yl)-6-(3-prop-2-enoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (CID 6493890) is 3-(2-methylfuran-3-yl)-6-(3-prop-2-enoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.
What is the SMILES notation for 3-(2-methylfuran-3-yl)-6-(3-prop-2-enoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The canonical SMILES for 3-(2-methylfuran-3-yl)-6-(3-prop-2-enoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is C=CCOc1cccc(-c2nn3c(-c4ccoc4C)nnc3s2)c1.
What is the InChIKey of 3-(2-methylfuran-3-yl)-6-(3-prop-2-enoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The InChIKey is BSWBPRGQVQXZAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N4O2S/c1-3-8-23-13-6-4-5-12(10-13)16-20-21-15(18-19-17(21)24-16)14-7-9-22-11(14)2/h3-7,9-10H,1,8H2,2H3.
What are the key properties of 3-(2-methylfuran-3-yl)-6-(3-prop-2-enoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
3-(2-methylfuran-3-yl)-6-(3-prop-2-enoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole has a molecular weight of 338.39 g/mol, XLogP of 3.99, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methylfuran-3-yl)-6-(3-prop-2-enoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is sourced from PubChem (CID 6493890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).