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

C13H11ClN4O2S — CID 50896059

IUPACpropan-2-yl 6-(3-chlorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole-3-carboxylate
SMILESCC(C)OC(=O)c1nnc2sc(-c3cccc(Cl)c3)nn12
InChIInChI=1S/C13H11ClN4O2S/c1-7(2)20-12(19)10-15-16-13-18(10)17-11(21-13)8-4-3-5-9(14)6-8/h3-7H,1-2H3
InChIKeyDSXLSXVJZSMYNS-UHFFFAOYSA-N
MW322.78 g/mol
LogP3.07
Rot. Bonds3

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

propan-2-yl 6-(3-chlorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole-3-carboxylate (PubChem CID 50896059) has the molecular formula C13H11ClN4O2S and a molecular weight of 322.78 g/mol. Its IUPAC name is propan-2-yl 6-(3-chlorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole-3-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 6-(3-chlorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole-3-carboxylate
PubChem CID50896059
Molecular FormulaC13H11ClN4O2S
Molecular Weight322.78 g/mol
Exact Mass322.03
IUPAC Namepropan-2-yl 6-(3-chlorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole-3-carboxylate
SMILESCC(C)OC(=O)c1nnc2sc(-c3cccc(Cl)c3)nn12
InChIInChI=1S/C13H11ClN4O2S/c1-7(2)20-12(19)10-15-16-13-18(10)17-11(21-13)8-4-3-5-9(14)6-8/h3-7H,1-2H3
InChIKeyDSXLSXVJZSMYNS-UHFFFAOYSA-N
XLogP3.07
TPSA69.38 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.78
LogP ≤ 53.07
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-(3-chlorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole-3-carboxylate?
The IUPAC name of propan-2-yl 6-(3-chlorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole-3-carboxylate (CID 50896059) is propan-2-yl 6-(3-chlorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole-3-carboxylate.
What is the SMILES notation for propan-2-yl 6-(3-chlorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole-3-carboxylate?
The canonical SMILES for propan-2-yl 6-(3-chlorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole-3-carboxylate is CC(C)OC(=O)c1nnc2sc(-c3cccc(Cl)c3)nn12.
What is the InChIKey of propan-2-yl 6-(3-chlorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole-3-carboxylate?
The InChIKey is DSXLSXVJZSMYNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClN4O2S/c1-7(2)20-12(19)10-15-16-13-18(10)17-11(21-13)8-4-3-5-9(14)6-8/h3-7H,1-2H3.
What are the key properties of propan-2-yl 6-(3-chlorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole-3-carboxylate?
propan-2-yl 6-(3-chlorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole-3-carboxylate has a molecular weight of 322.78 g/mol, XLogP of 3.07, 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-(3-chlorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole-3-carboxylate is sourced from PubChem (CID 50896059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).