4-[(4-fluorophenyl)methylsulfanyl]-2H-pyrrolo[1,2-d][1,2,4]triazin-1-one

C13H10FN3OS — CID 67757424

IUPAC4-[(4-fluorophenyl)methylsulfanyl]-2H-pyrrolo[1,2-d][1,2,4]triazin-1-one
SMILESO=c1[nH]nc(SCc2ccc(F)cc2)n2cccc12
InChIInChI=1S/C13H10FN3OS/c14-10-5-3-9(4-6-10)8-19-13-16-15-12(18)11-2-1-7-17(11)13/h1-7H,8H2,(H,15,18)
InChIKeyANCSGRZJRYBBGH-UHFFFAOYSA-N
MW275.31 g/mol
LogP2.45
Rot. Bonds3

About 4-[(4-fluorophenyl)methylsulfanyl]-2H-pyrrolo[1,2-d][1,2,4]triazin-1-one

4-[(4-fluorophenyl)methylsulfanyl]-2H-pyrrolo[1,2-d][1,2,4]triazin-1-one (PubChem CID 67757424) has the molecular formula C13H10FN3OS and a molecular weight of 275.31 g/mol. Its IUPAC name is 4-[(4-fluorophenyl)methylsulfanyl]-2H-pyrrolo[1,2-d][1,2,4]triazin-1-one.

Molecular Properties

Compound Name4-[(4-fluorophenyl)methylsulfanyl]-2H-pyrrolo[1,2-d][1,2,4]triazin-1-one
PubChem CID67757424
Molecular FormulaC13H10FN3OS
Molecular Weight275.31 g/mol
Exact Mass275.05
IUPAC Name4-[(4-fluorophenyl)methylsulfanyl]-2H-pyrrolo[1,2-d][1,2,4]triazin-1-one
SMILESO=c1[nH]nc(SCc2ccc(F)cc2)n2cccc12
InChIInChI=1S/C13H10FN3OS/c14-10-5-3-9(4-6-10)8-19-13-16-15-12(18)11-2-1-7-17(11)13/h1-7H,8H2,(H,15,18)
InChIKeyANCSGRZJRYBBGH-UHFFFAOYSA-N
XLogP2.45
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.31
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-fluorophenyl)methylsulfanyl]-2H-pyrrolo[1,2-d][1,2,4]triazin-1-one?
The IUPAC name of 4-[(4-fluorophenyl)methylsulfanyl]-2H-pyrrolo[1,2-d][1,2,4]triazin-1-one (CID 67757424) is 4-[(4-fluorophenyl)methylsulfanyl]-2H-pyrrolo[1,2-d][1,2,4]triazin-1-one.
What is the SMILES notation for 4-[(4-fluorophenyl)methylsulfanyl]-2H-pyrrolo[1,2-d][1,2,4]triazin-1-one?
The canonical SMILES for 4-[(4-fluorophenyl)methylsulfanyl]-2H-pyrrolo[1,2-d][1,2,4]triazin-1-one is O=c1[nH]nc(SCc2ccc(F)cc2)n2cccc12.
What is the InChIKey of 4-[(4-fluorophenyl)methylsulfanyl]-2H-pyrrolo[1,2-d][1,2,4]triazin-1-one?
The InChIKey is ANCSGRZJRYBBGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10FN3OS/c14-10-5-3-9(4-6-10)8-19-13-16-15-12(18)11-2-1-7-17(11)13/h1-7H,8H2,(H,15,18).
What are the key properties of 4-[(4-fluorophenyl)methylsulfanyl]-2H-pyrrolo[1,2-d][1,2,4]triazin-1-one?
4-[(4-fluorophenyl)methylsulfanyl]-2H-pyrrolo[1,2-d][1,2,4]triazin-1-one has a molecular weight of 275.31 g/mol, XLogP of 2.45, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-fluorophenyl)methylsulfanyl]-2H-pyrrolo[1,2-d][1,2,4]triazin-1-one is sourced from PubChem (CID 67757424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).