ethyl 6-(3-fluorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole-3-carboxylate

C12H9FN4O2S — CID 50896014

IUPACethyl 6-(3-fluorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole-3-carboxylate
SMILESCCOC(=O)c1nnc2sc(-c3cccc(F)c3)nn12
InChIInChI=1S/C12H9FN4O2S/c1-2-19-11(18)9-14-15-12-17(9)16-10(20-12)7-4-3-5-8(13)6-7/h3-6H,2H2,1H3
InChIKeyDRMKCBJTPKQFNZ-UHFFFAOYSA-N
MW292.30 g/mol
LogP2.17
Rot. Bonds3

About ethyl 6-(3-fluorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole-3-carboxylate

ethyl 6-(3-fluorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole-3-carboxylate (PubChem CID 50896014) has the molecular formula C12H9FN4O2S and a molecular weight of 292.30 g/mol. Its IUPAC name is ethyl 6-(3-fluorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-(3-fluorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole-3-carboxylate
PubChem CID50896014
Molecular FormulaC12H9FN4O2S
Molecular Weight292.30 g/mol
Exact Mass292.04
IUPAC Nameethyl 6-(3-fluorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole-3-carboxylate
SMILESCCOC(=O)c1nnc2sc(-c3cccc(F)c3)nn12
InChIInChI=1S/C12H9FN4O2S/c1-2-19-11(18)9-14-15-12-17(9)16-10(20-12)7-4-3-5-8(13)6-7/h3-6H,2H2,1H3
InChIKeyDRMKCBJTPKQFNZ-UHFFFAOYSA-N
XLogP2.17
TPSA69.38 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.30
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-(3-fluorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole-3-carboxylate?
The IUPAC name of ethyl 6-(3-fluorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole-3-carboxylate (CID 50896014) is ethyl 6-(3-fluorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole-3-carboxylate.
What is the SMILES notation for ethyl 6-(3-fluorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole-3-carboxylate?
The canonical SMILES for ethyl 6-(3-fluorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole-3-carboxylate is CCOC(=O)c1nnc2sc(-c3cccc(F)c3)nn12.
What is the InChIKey of ethyl 6-(3-fluorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole-3-carboxylate?
The InChIKey is DRMKCBJTPKQFNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9FN4O2S/c1-2-19-11(18)9-14-15-12-17(9)16-10(20-12)7-4-3-5-8(13)6-7/h3-6H,2H2,1H3.
What are the key properties of ethyl 6-(3-fluorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole-3-carboxylate?
ethyl 6-(3-fluorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole-3-carboxylate has a molecular weight of 292.30 g/mol, XLogP of 2.17, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-(3-fluorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole-3-carboxylate is sourced from PubChem (CID 50896014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).