3-(1-methylpyridin-1-ium-3-yl)-4-pent-3-ynoxy-1,2,5-thiadiazole iodide

C13H14IN3OS — CID 19075240

IUPAC3-(1-methylpyridin-1-ium-3-yl)-4-pent-3-ynoxy-1,2,5-thiadiazole iodide
SMILESCC#CCCOc1nsnc1-c1ccc[n+](C)c1.[I-]
InChIInChI=1S/C13H14N3OS.HI/c1-3-4-5-9-17-13-12(14-18-15-13)11-7-6-8-16(2)10-11;/h6-8,10H,5,9H2,1-2H3;1H/q+1;/p-1
InChIKeyUUNSVQMTHPONTR-UHFFFAOYSA-M
MW387.25 g/mol
LogP-1.17
Rot. Bonds4

About 3-(1-methylpyridin-1-ium-3-yl)-4-pent-3-ynoxy-1,2,5-thiadiazole iodide

3-(1-methylpyridin-1-ium-3-yl)-4-pent-3-ynoxy-1,2,5-thiadiazole iodide (PubChem CID 19075240) has the molecular formula C13H14IN3OS and a molecular weight of 387.25 g/mol. Its IUPAC name is 3-(1-methylpyridin-1-ium-3-yl)-4-pent-3-ynoxy-1,2,5-thiadiazole iodide.

Molecular Properties

Compound Name3-(1-methylpyridin-1-ium-3-yl)-4-pent-3-ynoxy-1,2,5-thiadiazole iodide
PubChem CID19075240
Molecular FormulaC13H14IN3OS
Molecular Weight387.25 g/mol
Exact Mass386.99
IUPAC Name3-(1-methylpyridin-1-ium-3-yl)-4-pent-3-ynoxy-1,2,5-thiadiazole iodide
SMILESCC#CCCOc1nsnc1-c1ccc[n+](C)c1.[I-]
InChIInChI=1S/C13H14N3OS.HI/c1-3-4-5-9-17-13-12(14-18-15-13)11-7-6-8-16(2)10-11;/h6-8,10H,5,9H2,1-2H3;1H/q+1;/p-1
InChIKeyUUNSVQMTHPONTR-UHFFFAOYSA-M
XLogP-1.17
TPSA38.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.25
LogP ≤ 5-1.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-(1-methylpyridin-1-ium-3-yl)-4-pent-3-ynoxy-1,2,5-thiadiazole iodide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(1-methylpyridin-1-ium-3-yl)-4-pent-3-ynoxy-1,2,5-thiadiazole iodide?
The IUPAC name of 3-(1-methylpyridin-1-ium-3-yl)-4-pent-3-ynoxy-1,2,5-thiadiazole iodide (CID 19075240) is 3-(1-methylpyridin-1-ium-3-yl)-4-pent-3-ynoxy-1,2,5-thiadiazole iodide.
What is the SMILES notation for 3-(1-methylpyridin-1-ium-3-yl)-4-pent-3-ynoxy-1,2,5-thiadiazole iodide?
The canonical SMILES for 3-(1-methylpyridin-1-ium-3-yl)-4-pent-3-ynoxy-1,2,5-thiadiazole iodide is CC#CCCOc1nsnc1-c1ccc[n+](C)c1.[I-].
What is the InChIKey of 3-(1-methylpyridin-1-ium-3-yl)-4-pent-3-ynoxy-1,2,5-thiadiazole iodide?
The InChIKey is UUNSVQMTHPONTR-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H14N3OS.HI/c1-3-4-5-9-17-13-12(14-18-15-13)11-7-6-8-16(2)10-11;/h6-8,10H,5,9H2,1-2H3;1H/q+1;/p-1.
What are the key properties of 3-(1-methylpyridin-1-ium-3-yl)-4-pent-3-ynoxy-1,2,5-thiadiazole iodide?
3-(1-methylpyridin-1-ium-3-yl)-4-pent-3-ynoxy-1,2,5-thiadiazole iodide has a molecular weight of 387.25 g/mol, XLogP of -1.17, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-methylpyridin-1-ium-3-yl)-4-pent-3-ynoxy-1,2,5-thiadiazole iodide is sourced from PubChem (CID 19075240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).