2-[2-(2-aminoethylsulfanyl)ethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one

C10H14N4OS — CID 43249480

IUPAC2-[2-(2-aminoethylsulfanyl)ethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one
SMILESNCCSCCn1nc2ccccn2c1=O
InChIInChI=1S/C10H14N4OS/c11-4-7-16-8-6-14-10(15)13-5-2-1-3-9(13)12-14/h1-3,5H,4,6-8,11H2
InChIKeyYWEOLSUYFAVKGR-UHFFFAOYSA-N
MW238.32 g/mol
LogP0.19
Rot. Bonds5

About 2-[2-(2-aminoethylsulfanyl)ethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one

2-[2-(2-aminoethylsulfanyl)ethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one (PubChem CID 43249480) has the molecular formula C10H14N4OS and a molecular weight of 238.32 g/mol. Its IUPAC name is 2-[2-(2-aminoethylsulfanyl)ethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one.

Molecular Properties

Compound Name2-[2-(2-aminoethylsulfanyl)ethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one
PubChem CID43249480
Molecular FormulaC10H14N4OS
Molecular Weight238.32 g/mol
Exact Mass238.09
IUPAC Name2-[2-(2-aminoethylsulfanyl)ethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one
SMILESNCCSCCn1nc2ccccn2c1=O
InChIInChI=1S/C10H14N4OS/c11-4-7-16-8-6-14-10(15)13-5-2-1-3-9(13)12-14/h1-3,5H,4,6-8,11H2
InChIKeyYWEOLSUYFAVKGR-UHFFFAOYSA-N
XLogP0.19
TPSA65.32 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.32
LogP ≤ 50.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-aminoethylsulfanyl)ethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one?
The IUPAC name of 2-[2-(2-aminoethylsulfanyl)ethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one (CID 43249480) is 2-[2-(2-aminoethylsulfanyl)ethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one.
What is the SMILES notation for 2-[2-(2-aminoethylsulfanyl)ethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one?
The canonical SMILES for 2-[2-(2-aminoethylsulfanyl)ethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one is NCCSCCn1nc2ccccn2c1=O.
What is the InChIKey of 2-[2-(2-aminoethylsulfanyl)ethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one?
The InChIKey is YWEOLSUYFAVKGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N4OS/c11-4-7-16-8-6-14-10(15)13-5-2-1-3-9(13)12-14/h1-3,5H,4,6-8,11H2.
What are the key properties of 2-[2-(2-aminoethylsulfanyl)ethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one?
2-[2-(2-aminoethylsulfanyl)ethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one has a molecular weight of 238.32 g/mol, XLogP of 0.19, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-aminoethylsulfanyl)ethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one is sourced from PubChem (CID 43249480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).