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

C13H11FN4O2S — CID 50896008

IUPACpropan-2-yl 6-(4-fluorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole-3-carboxylate
SMILESCC(C)OC(=O)c1nnc2sc(-c3ccc(F)cc3)nn12
InChIInChI=1S/C13H11FN4O2S/c1-7(2)20-12(19)10-15-16-13-18(10)17-11(21-13)8-3-5-9(14)6-4-8/h3-7H,1-2H3
InChIKeyKZXKYEPLXZLSTB-UHFFFAOYSA-N
MW306.32 g/mol
LogP2.56
Rot. Bonds3

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

propan-2-yl 6-(4-fluorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole-3-carboxylate (PubChem CID 50896008) has the molecular formula C13H11FN4O2S and a molecular weight of 306.32 g/mol. Its IUPAC name is propan-2-yl 6-(4-fluorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole-3-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 6-(4-fluorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole-3-carboxylate
PubChem CID50896008
Molecular FormulaC13H11FN4O2S
Molecular Weight306.32 g/mol
Exact Mass306.06
IUPAC Namepropan-2-yl 6-(4-fluorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole-3-carboxylate
SMILESCC(C)OC(=O)c1nnc2sc(-c3ccc(F)cc3)nn12
InChIInChI=1S/C13H11FN4O2S/c1-7(2)20-12(19)10-15-16-13-18(10)17-11(21-13)8-3-5-9(14)6-4-8/h3-7H,1-2H3
InChIKeyKZXKYEPLXZLSTB-UHFFFAOYSA-N
XLogP2.56
TPSA69.38 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.32
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 6-(4-fluorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole-3-carboxylate?
The IUPAC name of propan-2-yl 6-(4-fluorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole-3-carboxylate (CID 50896008) is propan-2-yl 6-(4-fluorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole-3-carboxylate.
What is the SMILES notation for propan-2-yl 6-(4-fluorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole-3-carboxylate?
The canonical SMILES for propan-2-yl 6-(4-fluorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole-3-carboxylate is CC(C)OC(=O)c1nnc2sc(-c3ccc(F)cc3)nn12.
What is the InChIKey of propan-2-yl 6-(4-fluorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole-3-carboxylate?
The InChIKey is KZXKYEPLXZLSTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11FN4O2S/c1-7(2)20-12(19)10-15-16-13-18(10)17-11(21-13)8-3-5-9(14)6-4-8/h3-7H,1-2H3.
What are the key properties of propan-2-yl 6-(4-fluorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole-3-carboxylate?
propan-2-yl 6-(4-fluorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole-3-carboxylate has a molecular weight of 306.32 g/mol, XLogP of 2.56, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 6-(4-fluorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole-3-carboxylate is sourced from PubChem (CID 50896008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).