6-(5-chloronaphthalen-1-yl)-3-propyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

C16H13ClN4S — CID 17196041

IUPAC6-(5-chloronaphthalen-1-yl)-3-propyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESCCCc1nnc2sc(-c3cccc4c(Cl)cccc34)nn12
InChIInChI=1S/C16H13ClN4S/c1-2-5-14-18-19-16-21(14)20-15(22-16)12-8-3-7-11-10(12)6-4-9-13(11)17/h3-4,6-9H,2,5H2,1H3
InChIKeyJULNEQCBYRHGLU-UHFFFAOYSA-N
MW328.83 g/mol
LogP4.61
Rot. Bonds3

About 6-(5-chloronaphthalen-1-yl)-3-propyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

6-(5-chloronaphthalen-1-yl)-3-propyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (PubChem CID 17196041) has the molecular formula C16H13ClN4S and a molecular weight of 328.83 g/mol. Its IUPAC name is 6-(5-chloronaphthalen-1-yl)-3-propyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.

Molecular Properties

Compound Name6-(5-chloronaphthalen-1-yl)-3-propyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
PubChem CID17196041
Molecular FormulaC16H13ClN4S
Molecular Weight328.83 g/mol
Exact Mass328.05
IUPAC Name6-(5-chloronaphthalen-1-yl)-3-propyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESCCCc1nnc2sc(-c3cccc4c(Cl)cccc34)nn12
InChIInChI=1S/C16H13ClN4S/c1-2-5-14-18-19-16-21(14)20-15(22-16)12-8-3-7-11-10(12)6-4-9-13(11)17/h3-4,6-9H,2,5H2,1H3
InChIKeyJULNEQCBYRHGLU-UHFFFAOYSA-N
XLogP4.61
TPSA43.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.83
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-(5-chloronaphthalen-1-yl)-3-propyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The IUPAC name of 6-(5-chloronaphthalen-1-yl)-3-propyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (CID 17196041) is 6-(5-chloronaphthalen-1-yl)-3-propyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.
What is the SMILES notation for 6-(5-chloronaphthalen-1-yl)-3-propyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The canonical SMILES for 6-(5-chloronaphthalen-1-yl)-3-propyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is CCCc1nnc2sc(-c3cccc4c(Cl)cccc34)nn12.
What is the InChIKey of 6-(5-chloronaphthalen-1-yl)-3-propyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The InChIKey is JULNEQCBYRHGLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClN4S/c1-2-5-14-18-19-16-21(14)20-15(22-16)12-8-3-7-11-10(12)6-4-9-13(11)17/h3-4,6-9H,2,5H2,1H3.
What are the key properties of 6-(5-chloronaphthalen-1-yl)-3-propyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
6-(5-chloronaphthalen-1-yl)-3-propyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole has a molecular weight of 328.83 g/mol, XLogP of 4.61, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(5-chloronaphthalen-1-yl)-3-propyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is sourced from PubChem (CID 17196041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).