[6-(3-chlorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]-piperidin-1-ylmethanone

C15H14ClN5OS — CID 50895939

IUPAC[6-(3-chlorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]-piperidin-1-ylmethanone
SMILESO=C(c1nnc2sc(-c3cccc(Cl)c3)nn12)N1CCCCC1
InChIInChI=1S/C15H14ClN5OS/c16-11-6-4-5-10(9-11)13-19-21-12(17-18-15(21)23-13)14(22)20-7-2-1-3-8-20/h4-6,9H,1-3,7-8H2
InChIKeyBYICKGSWFQMPCZ-UHFFFAOYSA-N
MW347.83 g/mol
LogP3.13
Rot. Bonds2

About [6-(3-chlorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]-piperidin-1-ylmethanone

[6-(3-chlorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]-piperidin-1-ylmethanone (PubChem CID 50895939) has the molecular formula C15H14ClN5OS and a molecular weight of 347.83 g/mol. Its IUPAC name is [6-(3-chlorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]-piperidin-1-ylmethanone.

Molecular Properties

Compound Name[6-(3-chlorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]-piperidin-1-ylmethanone
PubChem CID50895939
Molecular FormulaC15H14ClN5OS
Molecular Weight347.83 g/mol
Exact Mass347.06
IUPAC Name[6-(3-chlorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]-piperidin-1-ylmethanone
SMILESO=C(c1nnc2sc(-c3cccc(Cl)c3)nn12)N1CCCCC1
InChIInChI=1S/C15H14ClN5OS/c16-11-6-4-5-10(9-11)13-19-21-12(17-18-15(21)23-13)14(22)20-7-2-1-3-8-20/h4-6,9H,1-3,7-8H2
InChIKeyBYICKGSWFQMPCZ-UHFFFAOYSA-N
XLogP3.13
TPSA63.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.83
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [6-(3-chlorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]-piperidin-1-ylmethanone?
The IUPAC name of [6-(3-chlorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]-piperidin-1-ylmethanone (CID 50895939) is [6-(3-chlorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]-piperidin-1-ylmethanone.
What is the SMILES notation for [6-(3-chlorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]-piperidin-1-ylmethanone?
The canonical SMILES for [6-(3-chlorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]-piperidin-1-ylmethanone is O=C(c1nnc2sc(-c3cccc(Cl)c3)nn12)N1CCCCC1.
What is the InChIKey of [6-(3-chlorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]-piperidin-1-ylmethanone?
The InChIKey is BYICKGSWFQMPCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14ClN5OS/c16-11-6-4-5-10(9-11)13-19-21-12(17-18-15(21)23-13)14(22)20-7-2-1-3-8-20/h4-6,9H,1-3,7-8H2.
What are the key properties of [6-(3-chlorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]-piperidin-1-ylmethanone?
[6-(3-chlorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]-piperidin-1-ylmethanone has a molecular weight of 347.83 g/mol, XLogP of 3.13, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(3-chlorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]-piperidin-1-ylmethanone is sourced from PubChem (CID 50895939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).