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

C11H7FN4O2S — CID 50896007

IUPACmethyl 6-(4-fluorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole-3-carboxylate
SMILESCOC(=O)c1nnc2sc(-c3ccc(F)cc3)nn12
InChIInChI=1S/C11H7FN4O2S/c1-18-10(17)8-13-14-11-16(8)15-9(19-11)6-2-4-7(12)5-3-6/h2-5H,1H3
InChIKeyKCDRVTSIOHRLOW-UHFFFAOYSA-N
MW278.27 g/mol
LogP1.78
Rot. Bonds2

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

methyl 6-(4-fluorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole-3-carboxylate (PubChem CID 50896007) has the molecular formula C11H7FN4O2S and a molecular weight of 278.27 g/mol. Its IUPAC name is methyl 6-(4-fluorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole-3-carboxylate.

Molecular Properties

Compound Namemethyl 6-(4-fluorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole-3-carboxylate
PubChem CID50896007
Molecular FormulaC11H7FN4O2S
Molecular Weight278.27 g/mol
Exact Mass278.03
IUPAC Namemethyl 6-(4-fluorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole-3-carboxylate
SMILESCOC(=O)c1nnc2sc(-c3ccc(F)cc3)nn12
InChIInChI=1S/C11H7FN4O2S/c1-18-10(17)8-13-14-11-16(8)15-9(19-11)6-2-4-7(12)5-3-6/h2-5H,1H3
InChIKeyKCDRVTSIOHRLOW-UHFFFAOYSA-N
XLogP1.78
TPSA69.38 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.27
LogP ≤ 51.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 6-(4-fluorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole-3-carboxylate?
The IUPAC name of methyl 6-(4-fluorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole-3-carboxylate (CID 50896007) is methyl 6-(4-fluorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole-3-carboxylate.
What is the SMILES notation for methyl 6-(4-fluorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole-3-carboxylate?
The canonical SMILES for methyl 6-(4-fluorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole-3-carboxylate is COC(=O)c1nnc2sc(-c3ccc(F)cc3)nn12.
What is the InChIKey of methyl 6-(4-fluorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole-3-carboxylate?
The InChIKey is KCDRVTSIOHRLOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7FN4O2S/c1-18-10(17)8-13-14-11-16(8)15-9(19-11)6-2-4-7(12)5-3-6/h2-5H,1H3.
What are the key properties of methyl 6-(4-fluorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole-3-carboxylate?
methyl 6-(4-fluorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole-3-carboxylate has a molecular weight of 278.27 g/mol, XLogP of 1.78, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-(4-fluorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole-3-carboxylate is sourced from PubChem (CID 50896007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).