6-(1-propylpyridin-1-ium-4-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

C11H12N5S+ — CID 100817707

IUPAC6-(1-propylpyridin-1-ium-4-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESCCC[n+]1ccc(-c2nn3cnnc3s2)cc1
InChIInChI=1S/C11H12N5S/c1-2-5-15-6-3-9(4-7-15)10-14-16-8-12-13-11(16)17-10/h3-4,6-8H,2,5H2,1H3/q+1
InChIKeyDLHSTKCQGHGXMQ-UHFFFAOYSA-N
MW246.32 g/mol
LogP1.55
Rot. Bonds3

About 6-(1-propylpyridin-1-ium-4-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

6-(1-propylpyridin-1-ium-4-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (PubChem CID 100817707) has the molecular formula C11H12N5S+ and a molecular weight of 246.32 g/mol. Its IUPAC name is 6-(1-propylpyridin-1-ium-4-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.

Molecular Properties

Compound Name6-(1-propylpyridin-1-ium-4-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
PubChem CID100817707
Molecular FormulaC11H12N5S+
Molecular Weight246.32 g/mol
Exact Mass246.08
IUPAC Name6-(1-propylpyridin-1-ium-4-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESCCC[n+]1ccc(-c2nn3cnnc3s2)cc1
InChIInChI=1S/C11H12N5S/c1-2-5-15-6-3-9(4-7-15)10-14-16-8-12-13-11(16)17-10/h3-4,6-8H,2,5H2,1H3/q+1
InChIKeyDLHSTKCQGHGXMQ-UHFFFAOYSA-N
XLogP1.55
TPSA46.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.32
LogP ≤ 51.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-(1-propylpyridin-1-ium-4-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The IUPAC name of 6-(1-propylpyridin-1-ium-4-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (CID 100817707) is 6-(1-propylpyridin-1-ium-4-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.
What is the SMILES notation for 6-(1-propylpyridin-1-ium-4-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The canonical SMILES for 6-(1-propylpyridin-1-ium-4-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is CCC[n+]1ccc(-c2nn3cnnc3s2)cc1.
What is the InChIKey of 6-(1-propylpyridin-1-ium-4-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The InChIKey is DLHSTKCQGHGXMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N5S/c1-2-5-15-6-3-9(4-7-15)10-14-16-8-12-13-11(16)17-10/h3-4,6-8H,2,5H2,1H3/q+1.
What are the key properties of 6-(1-propylpyridin-1-ium-4-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
6-(1-propylpyridin-1-ium-4-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole has a molecular weight of 246.32 g/mol, XLogP of 1.55, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1-propylpyridin-1-ium-4-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is sourced from PubChem (CID 100817707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).