6-[(4-fluorophenyl)methyl]-3-prop-2-enylsulfanyl-4H-1,2,4-triazin-5-one

C13H12FN3OS — CID 135510379

IUPAC6-[(4-fluorophenyl)methyl]-3-prop-2-enylsulfanyl-4H-1,2,4-triazin-5-one
SMILESC=CCSc1nnc(Cc2ccc(F)cc2)c(=O)[nH]1
InChIInChI=1S/C13H12FN3OS/c1-2-7-19-13-15-12(18)11(16-17-13)8-9-3-5-10(14)6-4-9/h2-6H,1,7-8H2,(H,15,17,18)
InChIKeyWFWHOEFSNUEUGZ-UHFFFAOYSA-N
MW277.32 g/mol
LogP2.17
Rot. Bonds5

About 6-[(4-fluorophenyl)methyl]-3-prop-2-enylsulfanyl-4H-1,2,4-triazin-5-one

6-[(4-fluorophenyl)methyl]-3-prop-2-enylsulfanyl-4H-1,2,4-triazin-5-one (PubChem CID 135510379) has the molecular formula C13H12FN3OS and a molecular weight of 277.32 g/mol. Its IUPAC name is 6-[(4-fluorophenyl)methyl]-3-prop-2-enylsulfanyl-4H-1,2,4-triazin-5-one.

Molecular Properties

Compound Name6-[(4-fluorophenyl)methyl]-3-prop-2-enylsulfanyl-4H-1,2,4-triazin-5-one
PubChem CID135510379
Molecular FormulaC13H12FN3OS
Molecular Weight277.32 g/mol
Exact Mass277.07
IUPAC Name6-[(4-fluorophenyl)methyl]-3-prop-2-enylsulfanyl-4H-1,2,4-triazin-5-one
SMILESC=CCSc1nnc(Cc2ccc(F)cc2)c(=O)[nH]1
InChIInChI=1S/C13H12FN3OS/c1-2-7-19-13-15-12(18)11(16-17-13)8-9-3-5-10(14)6-4-9/h2-6H,1,7-8H2,(H,15,17,18)
InChIKeyWFWHOEFSNUEUGZ-UHFFFAOYSA-N
XLogP2.17
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.32
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[(4-fluorophenyl)methyl]-3-prop-2-enylsulfanyl-4H-1,2,4-triazin-5-one?
The IUPAC name of 6-[(4-fluorophenyl)methyl]-3-prop-2-enylsulfanyl-4H-1,2,4-triazin-5-one (CID 135510379) is 6-[(4-fluorophenyl)methyl]-3-prop-2-enylsulfanyl-4H-1,2,4-triazin-5-one.
What is the SMILES notation for 6-[(4-fluorophenyl)methyl]-3-prop-2-enylsulfanyl-4H-1,2,4-triazin-5-one?
The canonical SMILES for 6-[(4-fluorophenyl)methyl]-3-prop-2-enylsulfanyl-4H-1,2,4-triazin-5-one is C=CCSc1nnc(Cc2ccc(F)cc2)c(=O)[nH]1.
What is the InChIKey of 6-[(4-fluorophenyl)methyl]-3-prop-2-enylsulfanyl-4H-1,2,4-triazin-5-one?
The InChIKey is WFWHOEFSNUEUGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12FN3OS/c1-2-7-19-13-15-12(18)11(16-17-13)8-9-3-5-10(14)6-4-9/h2-6H,1,7-8H2,(H,15,17,18).
What are the key properties of 6-[(4-fluorophenyl)methyl]-3-prop-2-enylsulfanyl-4H-1,2,4-triazin-5-one?
6-[(4-fluorophenyl)methyl]-3-prop-2-enylsulfanyl-4H-1,2,4-triazin-5-one has a molecular weight of 277.32 g/mol, XLogP of 2.17, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(4-fluorophenyl)methyl]-3-prop-2-enylsulfanyl-4H-1,2,4-triazin-5-one is sourced from PubChem (CID 135510379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).