8-methyl-2-prop-2-enylsulfanylpyrido[1,2-a][1,3,5]triazin-4-one

C11H11N3OS — CID 2768975

IUPAC8-methyl-2-prop-2-enylsulfanylpyrido[1,2-a][1,3,5]triazin-4-one
SMILESC=CCSc1nc(=O)n2ccc(C)cc2n1
InChIInChI=1S/C11H11N3OS/c1-3-6-16-10-12-9-7-8(2)4-5-14(9)11(15)13-10/h3-5,7H,1,6H2,2H3
InChIKeyKBYGZELVBOGYSD-UHFFFAOYSA-N
MW233.30 g/mol
LogP1.68
Rot. Bonds3

About 8-methyl-2-prop-2-enylsulfanylpyrido[1,2-a][1,3,5]triazin-4-one

8-methyl-2-prop-2-enylsulfanylpyrido[1,2-a][1,3,5]triazin-4-one (PubChem CID 2768975) has the molecular formula C11H11N3OS and a molecular weight of 233.30 g/mol. Its IUPAC name is 8-methyl-2-prop-2-enylsulfanylpyrido[1,2-a][1,3,5]triazin-4-one.

Molecular Properties

Compound Name8-methyl-2-prop-2-enylsulfanylpyrido[1,2-a][1,3,5]triazin-4-one
PubChem CID2768975
Molecular FormulaC11H11N3OS
Molecular Weight233.30 g/mol
Exact Mass233.06
IUPAC Name8-methyl-2-prop-2-enylsulfanylpyrido[1,2-a][1,3,5]triazin-4-one
SMILESC=CCSc1nc(=O)n2ccc(C)cc2n1
InChIInChI=1S/C11H11N3OS/c1-3-6-16-10-12-9-7-8(2)4-5-14(9)11(15)13-10/h3-5,7H,1,6H2,2H3
InChIKeyKBYGZELVBOGYSD-UHFFFAOYSA-N
XLogP1.68
TPSA47.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.30
LogP ≤ 51.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 8-methyl-2-prop-2-enylsulfanylpyrido[1,2-a][1,3,5]triazin-4-one?
The IUPAC name of 8-methyl-2-prop-2-enylsulfanylpyrido[1,2-a][1,3,5]triazin-4-one (CID 2768975) is 8-methyl-2-prop-2-enylsulfanylpyrido[1,2-a][1,3,5]triazin-4-one.
What is the SMILES notation for 8-methyl-2-prop-2-enylsulfanylpyrido[1,2-a][1,3,5]triazin-4-one?
The canonical SMILES for 8-methyl-2-prop-2-enylsulfanylpyrido[1,2-a][1,3,5]triazin-4-one is C=CCSc1nc(=O)n2ccc(C)cc2n1.
What is the InChIKey of 8-methyl-2-prop-2-enylsulfanylpyrido[1,2-a][1,3,5]triazin-4-one?
The InChIKey is KBYGZELVBOGYSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N3OS/c1-3-6-16-10-12-9-7-8(2)4-5-14(9)11(15)13-10/h3-5,7H,1,6H2,2H3.
What are the key properties of 8-methyl-2-prop-2-enylsulfanylpyrido[1,2-a][1,3,5]triazin-4-one?
8-methyl-2-prop-2-enylsulfanylpyrido[1,2-a][1,3,5]triazin-4-one has a molecular weight of 233.30 g/mol, XLogP of 1.68, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-methyl-2-prop-2-enylsulfanylpyrido[1,2-a][1,3,5]triazin-4-one is sourced from PubChem (CID 2768975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).