2-[3-(1-methylpyridin-1-ium-4-yl)-5-methylsulfanyl-1,2,4-triazol-4-yl]ethanol iodide

C11H15IN4OS — CID 11731607

IUPAC2-[3-(1-methylpyridin-1-ium-4-yl)-5-methylsulfanyl-1,2,4-triazol-4-yl]ethanol iodide
SMILESCSc1nnc(-c2cc[n+](C)cc2)n1CCO.[I-]
InChIInChI=1S/C11H15N4OS.HI/c1-14-5-3-9(4-6-14)10-12-13-11(17-2)15(10)7-8-16;/h3-6,16H,7-8H2,1-2H3;1H/q+1;/p-1
InChIKeyJNBCBNYQKVXPTL-UHFFFAOYSA-M
MW378.24 g/mol
LogP-2.51
Rot. Bonds4

About 2-[3-(1-methylpyridin-1-ium-4-yl)-5-methylsulfanyl-1,2,4-triazol-4-yl]ethanol iodide

2-[3-(1-methylpyridin-1-ium-4-yl)-5-methylsulfanyl-1,2,4-triazol-4-yl]ethanol iodide (PubChem CID 11731607) has the molecular formula C11H15IN4OS and a molecular weight of 378.24 g/mol. Its IUPAC name is 2-[3-(1-methylpyridin-1-ium-4-yl)-5-methylsulfanyl-1,2,4-triazol-4-yl]ethanol iodide.

Molecular Properties

Compound Name2-[3-(1-methylpyridin-1-ium-4-yl)-5-methylsulfanyl-1,2,4-triazol-4-yl]ethanol iodide
PubChem CID11731607
Molecular FormulaC11H15IN4OS
Molecular Weight378.24 g/mol
Exact Mass378.00
IUPAC Name2-[3-(1-methylpyridin-1-ium-4-yl)-5-methylsulfanyl-1,2,4-triazol-4-yl]ethanol iodide
SMILESCSc1nnc(-c2cc[n+](C)cc2)n1CCO.[I-]
InChIInChI=1S/C11H15N4OS.HI/c1-14-5-3-9(4-6-14)10-12-13-11(17-2)15(10)7-8-16;/h3-6,16H,7-8H2,1-2H3;1H/q+1;/p-1
InChIKeyJNBCBNYQKVXPTL-UHFFFAOYSA-M
XLogP-2.51
TPSA54.82 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.24
LogP ≤ 5-2.51
H-Bond Donors ≤ 51
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 2-[3-(1-methylpyridin-1-ium-4-yl)-5-methylsulfanyl-1,2,4-triazol-4-yl]ethanol iodide?
The IUPAC name of 2-[3-(1-methylpyridin-1-ium-4-yl)-5-methylsulfanyl-1,2,4-triazol-4-yl]ethanol iodide (CID 11731607) is 2-[3-(1-methylpyridin-1-ium-4-yl)-5-methylsulfanyl-1,2,4-triazol-4-yl]ethanol iodide.
What is the SMILES notation for 2-[3-(1-methylpyridin-1-ium-4-yl)-5-methylsulfanyl-1,2,4-triazol-4-yl]ethanol iodide?
The canonical SMILES for 2-[3-(1-methylpyridin-1-ium-4-yl)-5-methylsulfanyl-1,2,4-triazol-4-yl]ethanol iodide is CSc1nnc(-c2cc[n+](C)cc2)n1CCO.[I-].
What is the InChIKey of 2-[3-(1-methylpyridin-1-ium-4-yl)-5-methylsulfanyl-1,2,4-triazol-4-yl]ethanol iodide?
The InChIKey is JNBCBNYQKVXPTL-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H15N4OS.HI/c1-14-5-3-9(4-6-14)10-12-13-11(17-2)15(10)7-8-16;/h3-6,16H,7-8H2,1-2H3;1H/q+1;/p-1.
What are the key properties of 2-[3-(1-methylpyridin-1-ium-4-yl)-5-methylsulfanyl-1,2,4-triazol-4-yl]ethanol iodide?
2-[3-(1-methylpyridin-1-ium-4-yl)-5-methylsulfanyl-1,2,4-triazol-4-yl]ethanol iodide has a molecular weight of 378.24 g/mol, XLogP of -2.51, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(1-methylpyridin-1-ium-4-yl)-5-methylsulfanyl-1,2,4-triazol-4-yl]ethanol iodide is sourced from PubChem (CID 11731607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).