3-(2-methylprop-2-enylsulfanyl)-6-phenyl-4H-1,2,4-triazin-5-one

C13H13N3OS — CID 135633963

IUPAC3-(2-methylprop-2-enylsulfanyl)-6-phenyl-4H-1,2,4-triazin-5-one
SMILESC=C(C)CSc1nnc(-c2ccccc2)c(=O)[nH]1
InChIInChI=1S/C13H13N3OS/c1-9(2)8-18-13-14-12(17)11(15-16-13)10-6-4-3-5-7-10/h3-7H,1,8H2,2H3,(H,14,16,17)
InChIKeyYOXWEIKZJPVZCC-UHFFFAOYSA-N
MW259.33 g/mol
LogP2.50
Rot. Bonds4

About 3-(2-methylprop-2-enylsulfanyl)-6-phenyl-4H-1,2,4-triazin-5-one

3-(2-methylprop-2-enylsulfanyl)-6-phenyl-4H-1,2,4-triazin-5-one (PubChem CID 135633963) has the molecular formula C13H13N3OS and a molecular weight of 259.33 g/mol. Its IUPAC name is 3-(2-methylprop-2-enylsulfanyl)-6-phenyl-4H-1,2,4-triazin-5-one.

Molecular Properties

Compound Name3-(2-methylprop-2-enylsulfanyl)-6-phenyl-4H-1,2,4-triazin-5-one
PubChem CID135633963
Molecular FormulaC13H13N3OS
Molecular Weight259.33 g/mol
Exact Mass259.08
IUPAC Name3-(2-methylprop-2-enylsulfanyl)-6-phenyl-4H-1,2,4-triazin-5-one
SMILESC=C(C)CSc1nnc(-c2ccccc2)c(=O)[nH]1
InChIInChI=1S/C13H13N3OS/c1-9(2)8-18-13-14-12(17)11(15-16-13)10-6-4-3-5-7-10/h3-7H,1,8H2,2H3,(H,14,16,17)
InChIKeyYOXWEIKZJPVZCC-UHFFFAOYSA-N
XLogP2.50
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.33
LogP ≤ 52.50
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 3-(2-methylprop-2-enylsulfanyl)-6-phenyl-4H-1,2,4-triazin-5-one?
The IUPAC name of 3-(2-methylprop-2-enylsulfanyl)-6-phenyl-4H-1,2,4-triazin-5-one (CID 135633963) is 3-(2-methylprop-2-enylsulfanyl)-6-phenyl-4H-1,2,4-triazin-5-one.
What is the SMILES notation for 3-(2-methylprop-2-enylsulfanyl)-6-phenyl-4H-1,2,4-triazin-5-one?
The canonical SMILES for 3-(2-methylprop-2-enylsulfanyl)-6-phenyl-4H-1,2,4-triazin-5-one is C=C(C)CSc1nnc(-c2ccccc2)c(=O)[nH]1.
What is the InChIKey of 3-(2-methylprop-2-enylsulfanyl)-6-phenyl-4H-1,2,4-triazin-5-one?
The InChIKey is YOXWEIKZJPVZCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3OS/c1-9(2)8-18-13-14-12(17)11(15-16-13)10-6-4-3-5-7-10/h3-7H,1,8H2,2H3,(H,14,16,17).
What are the key properties of 3-(2-methylprop-2-enylsulfanyl)-6-phenyl-4H-1,2,4-triazin-5-one?
3-(2-methylprop-2-enylsulfanyl)-6-phenyl-4H-1,2,4-triazin-5-one has a molecular weight of 259.33 g/mol, XLogP of 2.50, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methylprop-2-enylsulfanyl)-6-phenyl-4H-1,2,4-triazin-5-one is sourced from PubChem (CID 135633963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).