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

C11H12IN5S — CID 102552332

IUPAC6-(1-propylpyridin-1-ium-3-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole iodide
SMILESCCC[n+]1cccc(-c2nn3cnnc3s2)c1.[I-]
InChIInChI=1S/C11H12N5S.HI/c1-2-5-15-6-3-4-9(7-15)10-14-16-8-12-13-11(16)17-10;/h3-4,6-8H,2,5H2,1H3;1H/q+1;/p-1
InChIKeyBJGHQUJFPIRBQN-UHFFFAOYSA-M
MW373.22 g/mol
LogP-1.45
Rot. Bonds3

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

6-(1-propylpyridin-1-ium-3-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole iodide (PubChem CID 102552332) has the molecular formula C11H12IN5S and a molecular weight of 373.22 g/mol. Its IUPAC name is 6-(1-propylpyridin-1-ium-3-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole iodide.

Molecular Properties

Compound Name6-(1-propylpyridin-1-ium-3-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole iodide
PubChem CID102552332
Molecular FormulaC11H12IN5S
Molecular Weight373.22 g/mol
Exact Mass372.99
IUPAC Name6-(1-propylpyridin-1-ium-3-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole iodide
SMILESCCC[n+]1cccc(-c2nn3cnnc3s2)c1.[I-]
InChIInChI=1S/C11H12N5S.HI/c1-2-5-15-6-3-4-9(7-15)10-14-16-8-12-13-11(16)17-10;/h3-4,6-8H,2,5H2,1H3;1H/q+1;/p-1
InChIKeyBJGHQUJFPIRBQN-UHFFFAOYSA-M
XLogP-1.45
TPSA46.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.22
LogP ≤ 5-1.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'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-3-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole iodide?
The IUPAC name of 6-(1-propylpyridin-1-ium-3-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole iodide (CID 102552332) is 6-(1-propylpyridin-1-ium-3-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole iodide.
What is the SMILES notation for 6-(1-propylpyridin-1-ium-3-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole iodide?
The canonical SMILES for 6-(1-propylpyridin-1-ium-3-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole iodide is CCC[n+]1cccc(-c2nn3cnnc3s2)c1.[I-].
What is the InChIKey of 6-(1-propylpyridin-1-ium-3-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole iodide?
The InChIKey is BJGHQUJFPIRBQN-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H12N5S.HI/c1-2-5-15-6-3-4-9(7-15)10-14-16-8-12-13-11(16)17-10;/h3-4,6-8H,2,5H2,1H3;1H/q+1;/p-1.
What are the key properties of 6-(1-propylpyridin-1-ium-3-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole iodide?
6-(1-propylpyridin-1-ium-3-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole iodide has a molecular weight of 373.22 g/mol, XLogP of -1.45, 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-3-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole iodide is sourced from PubChem (CID 102552332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).