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

C10H10IN5S — CID 102552335

IUPAC3-methyl-6-(1-methylpyridin-1-ium-3-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole iodide
SMILESCc1nnc2sc(-c3ccc[n+](C)c3)nn12.[I-]
InChIInChI=1S/C10H10N5S.HI/c1-7-11-12-10-15(7)13-9(16-10)8-4-3-5-14(2)6-8;/h3-6H,1-2H3;1H/q+1;/p-1
InChIKeyZDTKLHSNYNGNOM-UHFFFAOYSA-M
MW359.20 g/mol
LogP-2.01
Rot. Bonds1

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

3-methyl-6-(1-methylpyridin-1-ium-3-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole iodide (PubChem CID 102552335) has the molecular formula C10H10IN5S and a molecular weight of 359.20 g/mol. Its IUPAC name is 3-methyl-6-(1-methylpyridin-1-ium-3-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole iodide.

Molecular Properties

Compound Name3-methyl-6-(1-methylpyridin-1-ium-3-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole iodide
PubChem CID102552335
Molecular FormulaC10H10IN5S
Molecular Weight359.20 g/mol
Exact Mass358.97
IUPAC Name3-methyl-6-(1-methylpyridin-1-ium-3-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole iodide
SMILESCc1nnc2sc(-c3ccc[n+](C)c3)nn12.[I-]
InChIInChI=1S/C10H10N5S.HI/c1-7-11-12-10-15(7)13-9(16-10)8-4-3-5-14(2)6-8;/h3-6H,1-2H3;1H/q+1;/p-1
InChIKeyZDTKLHSNYNGNOM-UHFFFAOYSA-M
XLogP-2.01
TPSA46.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.20
LogP ≤ 5-2.01
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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Related Compounds

6-(3,5-dimethylphenyl)-3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 95910490
6-[3-(chloromethyl)phenyl]-3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 114352430
6-(3-isocyanatophenyl)-3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 169352959
2-[4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]ethanamine
CID 82484133
N-[[4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]methyl]-4-phenylbenzamide
CID 50810865
2-chloro-4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenol
CID 136928539
N-[3-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]propanamide
CID 953590
6-(2,3-difluorophenyl)-3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 45490183
2,2,2-trifluoro-N-[3-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]acetamide
CID 17334942
3-methyl-6-(2,3,4,5,6-pentafluorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 91678546
2,2-dimethyl-N-[4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]propanamide
CID 953914
2-fluoro-6-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)aniline
CID 114352034

Frequently Asked Questions

What is the IUPAC name of 3-methyl-6-(1-methylpyridin-1-ium-3-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole iodide?
The IUPAC name of 3-methyl-6-(1-methylpyridin-1-ium-3-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole iodide (CID 102552335) is 3-methyl-6-(1-methylpyridin-1-ium-3-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole iodide.
What is the SMILES notation for 3-methyl-6-(1-methylpyridin-1-ium-3-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole iodide?
The canonical SMILES for 3-methyl-6-(1-methylpyridin-1-ium-3-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole iodide is Cc1nnc2sc(-c3ccc[n+](C)c3)nn12.[I-].
What is the InChIKey of 3-methyl-6-(1-methylpyridin-1-ium-3-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole iodide?
The InChIKey is ZDTKLHSNYNGNOM-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H10N5S.HI/c1-7-11-12-10-15(7)13-9(16-10)8-4-3-5-14(2)6-8;/h3-6H,1-2H3;1H/q+1;/p-1.
What are the key properties of 3-methyl-6-(1-methylpyridin-1-ium-3-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole iodide?
3-methyl-6-(1-methylpyridin-1-ium-3-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole iodide has a molecular weight of 359.20 g/mol, XLogP of -2.01, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-6-(1-methylpyridin-1-ium-3-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole iodide is sourced from PubChem (CID 102552335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).