2-[(2-ethylmorpholin-4-yl)methyl]-[1,2,4]triazolo[4,3-a]pyridine-3-thione

C13H18N4OS — CID 42884793

IUPAC2-[(2-ethylmorpholin-4-yl)methyl]-[1,2,4]triazolo[4,3-a]pyridine-3-thione
SMILESCCC1CN(Cn2nc3ccccn3c2=S)CCO1
InChIInChI=1S/C13H18N4OS/c1-2-11-9-15(7-8-18-11)10-17-13(19)16-6-4-3-5-12(16)14-17/h3-6,11H,2,7-10H2,1H3
InChIKeyPBZOUWHNCMXPLA-UHFFFAOYSA-N
MW278.38 g/mol
LogP1.93
Rot. Bonds3

About 2-[(2-ethylmorpholin-4-yl)methyl]-[1,2,4]triazolo[4,3-a]pyridine-3-thione

2-[(2-ethylmorpholin-4-yl)methyl]-[1,2,4]triazolo[4,3-a]pyridine-3-thione (PubChem CID 42884793) has the molecular formula C13H18N4OS and a molecular weight of 278.38 g/mol. Its IUPAC name is 2-[(2-ethylmorpholin-4-yl)methyl]-[1,2,4]triazolo[4,3-a]pyridine-3-thione.

Molecular Properties

Compound Name2-[(2-ethylmorpholin-4-yl)methyl]-[1,2,4]triazolo[4,3-a]pyridine-3-thione
PubChem CID42884793
Molecular FormulaC13H18N4OS
Molecular Weight278.38 g/mol
Exact Mass278.12
IUPAC Name2-[(2-ethylmorpholin-4-yl)methyl]-[1,2,4]triazolo[4,3-a]pyridine-3-thione
SMILESCCC1CN(Cn2nc3ccccn3c2=S)CCO1
InChIInChI=1S/C13H18N4OS/c1-2-11-9-15(7-8-18-11)10-17-13(19)16-6-4-3-5-12(16)14-17/h3-6,11H,2,7-10H2,1H3
InChIKeyPBZOUWHNCMXPLA-UHFFFAOYSA-N
XLogP1.93
TPSA34.70 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.38
LogP ≤ 51.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-ethylmorpholin-4-yl)methyl]-[1,2,4]triazolo[4,3-a]pyridine-3-thione?
The IUPAC name of 2-[(2-ethylmorpholin-4-yl)methyl]-[1,2,4]triazolo[4,3-a]pyridine-3-thione (CID 42884793) is 2-[(2-ethylmorpholin-4-yl)methyl]-[1,2,4]triazolo[4,3-a]pyridine-3-thione.
What is the SMILES notation for 2-[(2-ethylmorpholin-4-yl)methyl]-[1,2,4]triazolo[4,3-a]pyridine-3-thione?
The canonical SMILES for 2-[(2-ethylmorpholin-4-yl)methyl]-[1,2,4]triazolo[4,3-a]pyridine-3-thione is CCC1CN(Cn2nc3ccccn3c2=S)CCO1.
What is the InChIKey of 2-[(2-ethylmorpholin-4-yl)methyl]-[1,2,4]triazolo[4,3-a]pyridine-3-thione?
The InChIKey is PBZOUWHNCMXPLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4OS/c1-2-11-9-15(7-8-18-11)10-17-13(19)16-6-4-3-5-12(16)14-17/h3-6,11H,2,7-10H2,1H3.
What are the key properties of 2-[(2-ethylmorpholin-4-yl)methyl]-[1,2,4]triazolo[4,3-a]pyridine-3-thione?
2-[(2-ethylmorpholin-4-yl)methyl]-[1,2,4]triazolo[4,3-a]pyridine-3-thione has a molecular weight of 278.38 g/mol, XLogP of 1.93, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-ethylmorpholin-4-yl)methyl]-[1,2,4]triazolo[4,3-a]pyridine-3-thione is sourced from PubChem (CID 42884793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).