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

C15H14FN3OS — CID 42955328

IUPAC2-[2-[(3-fluorophenyl)methylsulfanyl]ethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one
SMILESO=c1n(CCSCc2cccc(F)c2)nc2ccccn12
InChIInChI=1S/C15H14FN3OS/c16-13-5-3-4-12(10-13)11-21-9-8-19-15(20)18-7-2-1-6-14(18)17-19/h1-7,10H,8-9,11H2
InChIKeyZVDYBZAMZKSNJG-UHFFFAOYSA-N
MW303.36 g/mol
LogP2.57
Rot. Bonds5

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

2-[2-[(3-fluorophenyl)methylsulfanyl]ethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one (PubChem CID 42955328) has the molecular formula C15H14FN3OS and a molecular weight of 303.36 g/mol. Its IUPAC name is 2-[2-[(3-fluorophenyl)methylsulfanyl]ethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one.

Molecular Properties

Compound Name2-[2-[(3-fluorophenyl)methylsulfanyl]ethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one
PubChem CID42955328
Molecular FormulaC15H14FN3OS
Molecular Weight303.36 g/mol
Exact Mass303.08
IUPAC Name2-[2-[(3-fluorophenyl)methylsulfanyl]ethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one
SMILESO=c1n(CCSCc2cccc(F)c2)nc2ccccn12
InChIInChI=1S/C15H14FN3OS/c16-13-5-3-4-12(10-13)11-21-9-8-19-15(20)18-7-2-1-6-14(18)17-19/h1-7,10H,8-9,11H2
InChIKeyZVDYBZAMZKSNJG-UHFFFAOYSA-N
XLogP2.57
TPSA39.30 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.36
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-[(3-fluorophenyl)methylsulfanyl]ethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one?
The IUPAC name of 2-[2-[(3-fluorophenyl)methylsulfanyl]ethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one (CID 42955328) is 2-[2-[(3-fluorophenyl)methylsulfanyl]ethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one.
What is the SMILES notation for 2-[2-[(3-fluorophenyl)methylsulfanyl]ethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one?
The canonical SMILES for 2-[2-[(3-fluorophenyl)methylsulfanyl]ethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one is O=c1n(CCSCc2cccc(F)c2)nc2ccccn12.
What is the InChIKey of 2-[2-[(3-fluorophenyl)methylsulfanyl]ethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one?
The InChIKey is ZVDYBZAMZKSNJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14FN3OS/c16-13-5-3-4-12(10-13)11-21-9-8-19-15(20)18-7-2-1-6-14(18)17-19/h1-7,10H,8-9,11H2.
What are the key properties of 2-[2-[(3-fluorophenyl)methylsulfanyl]ethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one?
2-[2-[(3-fluorophenyl)methylsulfanyl]ethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one has a molecular weight of 303.36 g/mol, XLogP of 2.57, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(3-fluorophenyl)methylsulfanyl]ethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one is sourced from PubChem (CID 42955328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).