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

C15H12N4O2S — CID 662266

IUPAC3-(3-ethoxyphenyl)-6-(furan-2-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESCCOc1cccc(-c2nnc3sc(-c4ccco4)nn23)c1
InChIInChI=1S/C15H12N4O2S/c1-2-20-11-6-3-5-10(9-11)13-16-17-15-19(13)18-14(22-15)12-7-4-8-21-12/h3-9H,2H2,1H3
InChIKeyADIGOZZADWWZHJ-UHFFFAOYSA-N
MW312.35 g/mol
LogP3.51
Rot. Bonds4

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

3-(3-ethoxyphenyl)-6-(furan-2-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (PubChem CID 662266) has the molecular formula C15H12N4O2S and a molecular weight of 312.35 g/mol. Its IUPAC name is 3-(3-ethoxyphenyl)-6-(furan-2-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.

Molecular Properties

Compound Name3-(3-ethoxyphenyl)-6-(furan-2-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
PubChem CID662266
Molecular FormulaC15H12N4O2S
Molecular Weight312.35 g/mol
Exact Mass312.07
IUPAC Name3-(3-ethoxyphenyl)-6-(furan-2-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESCCOc1cccc(-c2nnc3sc(-c4ccco4)nn23)c1
InChIInChI=1S/C15H12N4O2S/c1-2-20-11-6-3-5-10(9-11)13-16-17-15-19(13)18-14(22-15)12-7-4-8-21-12/h3-9H,2H2,1H3
InChIKeyADIGOZZADWWZHJ-UHFFFAOYSA-N
XLogP3.51
TPSA65.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.35
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-(3-ethoxyphenyl)-6-(furan-2-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The IUPAC name of 3-(3-ethoxyphenyl)-6-(furan-2-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (CID 662266) is 3-(3-ethoxyphenyl)-6-(furan-2-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.
What is the SMILES notation for 3-(3-ethoxyphenyl)-6-(furan-2-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The canonical SMILES for 3-(3-ethoxyphenyl)-6-(furan-2-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is CCOc1cccc(-c2nnc3sc(-c4ccco4)nn23)c1.
What is the InChIKey of 3-(3-ethoxyphenyl)-6-(furan-2-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The InChIKey is ADIGOZZADWWZHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N4O2S/c1-2-20-11-6-3-5-10(9-11)13-16-17-15-19(13)18-14(22-15)12-7-4-8-21-12/h3-9H,2H2,1H3.
What are the key properties of 3-(3-ethoxyphenyl)-6-(furan-2-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
3-(3-ethoxyphenyl)-6-(furan-2-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole has a molecular weight of 312.35 g/mol, XLogP of 3.51, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-ethoxyphenyl)-6-(furan-2-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is sourced from PubChem (CID 662266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).