2-[(3-fluorophenyl)methylsulfanyl]-3-phenylimidazo[5,1-f][1,2,4]triazin-4-one

C18H13FN4OS — CID 164610887

IUPAC2-[(3-fluorophenyl)methylsulfanyl]-3-phenylimidazo[5,1-f][1,2,4]triazin-4-one
SMILESO=c1c2cncn2nc(SCc2cccc(F)c2)n1-c1ccccc1
InChIInChI=1S/C18H13FN4OS/c19-14-6-4-5-13(9-14)11-25-18-21-22-12-20-10-16(22)17(24)23(18)15-7-2-1-3-8-15/h1-10,12H,11H2
InChIKeyJQMRMXRIKNIDPW-UHFFFAOYSA-N
MW352.39 g/mol
LogP3.31
Rot. Bonds4

About 2-[(3-fluorophenyl)methylsulfanyl]-3-phenylimidazo[5,1-f][1,2,4]triazin-4-one

2-[(3-fluorophenyl)methylsulfanyl]-3-phenylimidazo[5,1-f][1,2,4]triazin-4-one (PubChem CID 164610887) has the molecular formula C18H13FN4OS and a molecular weight of 352.39 g/mol. Its IUPAC name is 2-[(3-fluorophenyl)methylsulfanyl]-3-phenylimidazo[5,1-f][1,2,4]triazin-4-one.

Molecular Properties

Compound Name2-[(3-fluorophenyl)methylsulfanyl]-3-phenylimidazo[5,1-f][1,2,4]triazin-4-one
PubChem CID164610887
Molecular FormulaC18H13FN4OS
Molecular Weight352.39 g/mol
Exact Mass352.08
IUPAC Name2-[(3-fluorophenyl)methylsulfanyl]-3-phenylimidazo[5,1-f][1,2,4]triazin-4-one
SMILESO=c1c2cncn2nc(SCc2cccc(F)c2)n1-c1ccccc1
InChIInChI=1S/C18H13FN4OS/c19-14-6-4-5-13(9-14)11-25-18-21-22-12-20-10-16(22)17(24)23(18)15-7-2-1-3-8-15/h1-10,12H,11H2
InChIKeyJQMRMXRIKNIDPW-UHFFFAOYSA-N
XLogP3.31
TPSA52.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.39
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-fluorophenyl)methylsulfanyl]-3-phenylimidazo[5,1-f][1,2,4]triazin-4-one?
The IUPAC name of 2-[(3-fluorophenyl)methylsulfanyl]-3-phenylimidazo[5,1-f][1,2,4]triazin-4-one (CID 164610887) is 2-[(3-fluorophenyl)methylsulfanyl]-3-phenylimidazo[5,1-f][1,2,4]triazin-4-one.
What is the SMILES notation for 2-[(3-fluorophenyl)methylsulfanyl]-3-phenylimidazo[5,1-f][1,2,4]triazin-4-one?
The canonical SMILES for 2-[(3-fluorophenyl)methylsulfanyl]-3-phenylimidazo[5,1-f][1,2,4]triazin-4-one is O=c1c2cncn2nc(SCc2cccc(F)c2)n1-c1ccccc1.
What is the InChIKey of 2-[(3-fluorophenyl)methylsulfanyl]-3-phenylimidazo[5,1-f][1,2,4]triazin-4-one?
The InChIKey is JQMRMXRIKNIDPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13FN4OS/c19-14-6-4-5-13(9-14)11-25-18-21-22-12-20-10-16(22)17(24)23(18)15-7-2-1-3-8-15/h1-10,12H,11H2.
What are the key properties of 2-[(3-fluorophenyl)methylsulfanyl]-3-phenylimidazo[5,1-f][1,2,4]triazin-4-one?
2-[(3-fluorophenyl)methylsulfanyl]-3-phenylimidazo[5,1-f][1,2,4]triazin-4-one has a molecular weight of 352.39 g/mol, XLogP of 3.31, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-fluorophenyl)methylsulfanyl]-3-phenylimidazo[5,1-f][1,2,4]triazin-4-one is sourced from PubChem (CID 164610887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).