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

C11H15N4OS+ — CID 830490

IUPAC2-[3-(1-methylpyridin-1-ium-4-yl)-5-methylsulfanyl-1,2,4-triazol-4-yl]ethanol
SMILESCSc1nnc(-c2cc[n+](C)cc2)n1CCO
InChIInChI=1S/C11H15N4OS/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/q+1
InChIKeyQJEHHFXMPBQMRN-UHFFFAOYSA-N
MW251.34 g/mol
LogP0.48
Rot. Bonds4

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

2-[3-(1-methylpyridin-1-ium-4-yl)-5-methylsulfanyl-1,2,4-triazol-4-yl]ethanol (PubChem CID 830490) has the molecular formula C11H15N4OS+ and a molecular weight of 251.34 g/mol. Its IUPAC name is 2-[3-(1-methylpyridin-1-ium-4-yl)-5-methylsulfanyl-1,2,4-triazol-4-yl]ethanol.

Molecular Properties

Compound Name2-[3-(1-methylpyridin-1-ium-4-yl)-5-methylsulfanyl-1,2,4-triazol-4-yl]ethanol
PubChem CID830490
Molecular FormulaC11H15N4OS+
Molecular Weight251.34 g/mol
Exact Mass251.10
IUPAC Name2-[3-(1-methylpyridin-1-ium-4-yl)-5-methylsulfanyl-1,2,4-triazol-4-yl]ethanol
SMILESCSc1nnc(-c2cc[n+](C)cc2)n1CCO
InChIInChI=1S/C11H15N4OS/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/q+1
InChIKeyQJEHHFXMPBQMRN-UHFFFAOYSA-N
XLogP0.48
TPSA54.82 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.34
LogP ≤ 50.48
H-Bond Donors ≤ 51
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 2-[3-(1-methylpyridin-1-ium-4-yl)-5-methylsulfanyl-1,2,4-triazol-4-yl]ethanol?
The IUPAC name of 2-[3-(1-methylpyridin-1-ium-4-yl)-5-methylsulfanyl-1,2,4-triazol-4-yl]ethanol (CID 830490) is 2-[3-(1-methylpyridin-1-ium-4-yl)-5-methylsulfanyl-1,2,4-triazol-4-yl]ethanol.
What is the SMILES notation for 2-[3-(1-methylpyridin-1-ium-4-yl)-5-methylsulfanyl-1,2,4-triazol-4-yl]ethanol?
The canonical SMILES for 2-[3-(1-methylpyridin-1-ium-4-yl)-5-methylsulfanyl-1,2,4-triazol-4-yl]ethanol is CSc1nnc(-c2cc[n+](C)cc2)n1CCO.
What is the InChIKey of 2-[3-(1-methylpyridin-1-ium-4-yl)-5-methylsulfanyl-1,2,4-triazol-4-yl]ethanol?
The InChIKey is QJEHHFXMPBQMRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N4OS/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/q+1.
What are the key properties of 2-[3-(1-methylpyridin-1-ium-4-yl)-5-methylsulfanyl-1,2,4-triazol-4-yl]ethanol?
2-[3-(1-methylpyridin-1-ium-4-yl)-5-methylsulfanyl-1,2,4-triazol-4-yl]ethanol has a molecular weight of 251.34 g/mol, XLogP of 0.48, 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 is sourced from PubChem (CID 830490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).