2-[2-[1-(3-fluorophenyl)imidazol-2-yl]sulfanylethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one

C17H14FN5OS — CID 42956650

IUPAC2-[2-[1-(3-fluorophenyl)imidazol-2-yl]sulfanylethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one
SMILESO=c1n(CCSc2nccn2-c2cccc(F)c2)nc2ccccn12
InChIInChI=1S/C17H14FN5OS/c18-13-4-3-5-14(12-13)21-9-7-19-16(21)25-11-10-23-17(24)22-8-2-1-6-15(22)20-23/h1-9,12H,10-11H2
InChIKeyMCKCACRGEBZAHH-UHFFFAOYSA-N
MW355.40 g/mol
LogP2.61
Rot. Bonds5

About 2-[2-[1-(3-fluorophenyl)imidazol-2-yl]sulfanylethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one

2-[2-[1-(3-fluorophenyl)imidazol-2-yl]sulfanylethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one (PubChem CID 42956650) has the molecular formula C17H14FN5OS and a molecular weight of 355.40 g/mol. Its IUPAC name is 2-[2-[1-(3-fluorophenyl)imidazol-2-yl]sulfanylethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one.

Molecular Properties

Compound Name2-[2-[1-(3-fluorophenyl)imidazol-2-yl]sulfanylethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one
PubChem CID42956650
Molecular FormulaC17H14FN5OS
Molecular Weight355.40 g/mol
Exact Mass355.09
IUPAC Name2-[2-[1-(3-fluorophenyl)imidazol-2-yl]sulfanylethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one
SMILESO=c1n(CCSc2nccn2-c2cccc(F)c2)nc2ccccn12
InChIInChI=1S/C17H14FN5OS/c18-13-4-3-5-14(12-13)21-9-7-19-16(21)25-11-10-23-17(24)22-8-2-1-6-15(22)20-23/h1-9,12H,10-11H2
InChIKeyMCKCACRGEBZAHH-UHFFFAOYSA-N
XLogP2.61
TPSA57.12 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.40
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[1-(3-fluorophenyl)imidazol-2-yl]sulfanylethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one?
The IUPAC name of 2-[2-[1-(3-fluorophenyl)imidazol-2-yl]sulfanylethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one (CID 42956650) is 2-[2-[1-(3-fluorophenyl)imidazol-2-yl]sulfanylethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one.
What is the SMILES notation for 2-[2-[1-(3-fluorophenyl)imidazol-2-yl]sulfanylethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one?
The canonical SMILES for 2-[2-[1-(3-fluorophenyl)imidazol-2-yl]sulfanylethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one is O=c1n(CCSc2nccn2-c2cccc(F)c2)nc2ccccn12.
What is the InChIKey of 2-[2-[1-(3-fluorophenyl)imidazol-2-yl]sulfanylethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one?
The InChIKey is MCKCACRGEBZAHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14FN5OS/c18-13-4-3-5-14(12-13)21-9-7-19-16(21)25-11-10-23-17(24)22-8-2-1-6-15(22)20-23/h1-9,12H,10-11H2.
What are the key properties of 2-[2-[1-(3-fluorophenyl)imidazol-2-yl]sulfanylethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one?
2-[2-[1-(3-fluorophenyl)imidazol-2-yl]sulfanylethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one has a molecular weight of 355.40 g/mol, XLogP of 2.61, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[1-(3-fluorophenyl)imidazol-2-yl]sulfanylethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one is sourced from PubChem (CID 42956650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).