2-[(4-methoxyphenyl)methylsulfanyl]-8-methylpyrido[1,2-a][1,3,5]triazin-4-one

C16H15N3O2S — CID 1471230

IUPAC2-[(4-methoxyphenyl)methylsulfanyl]-8-methylpyrido[1,2-a][1,3,5]triazin-4-one
SMILESCOc1ccc(CSc2nc(=O)n3ccc(C)cc3n2)cc1
InChIInChI=1S/C16H15N3O2S/c1-11-7-8-19-14(9-11)17-15(18-16(19)20)22-10-12-3-5-13(21-2)6-4-12/h3-9H,10H2,1-2H3
InChIKeyVBYPFSVALRAOEQ-UHFFFAOYSA-N
MW313.38 g/mol
LogP2.70
Rot. Bonds4

About 2-[(4-methoxyphenyl)methylsulfanyl]-8-methylpyrido[1,2-a][1,3,5]triazin-4-one

2-[(4-methoxyphenyl)methylsulfanyl]-8-methylpyrido[1,2-a][1,3,5]triazin-4-one (PubChem CID 1471230) has the molecular formula C16H15N3O2S and a molecular weight of 313.38 g/mol. Its IUPAC name is 2-[(4-methoxyphenyl)methylsulfanyl]-8-methylpyrido[1,2-a][1,3,5]triazin-4-one.

Molecular Properties

Compound Name2-[(4-methoxyphenyl)methylsulfanyl]-8-methylpyrido[1,2-a][1,3,5]triazin-4-one
PubChem CID1471230
Molecular FormulaC16H15N3O2S
Molecular Weight313.38 g/mol
Exact Mass313.09
IUPAC Name2-[(4-methoxyphenyl)methylsulfanyl]-8-methylpyrido[1,2-a][1,3,5]triazin-4-one
SMILESCOc1ccc(CSc2nc(=O)n3ccc(C)cc3n2)cc1
InChIInChI=1S/C16H15N3O2S/c1-11-7-8-19-14(9-11)17-15(18-16(19)20)22-10-12-3-5-13(21-2)6-4-12/h3-9H,10H2,1-2H3
InChIKeyVBYPFSVALRAOEQ-UHFFFAOYSA-N
XLogP2.70
TPSA56.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.38
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-methoxyphenyl)methylsulfanyl]-8-methylpyrido[1,2-a][1,3,5]triazin-4-one?
The IUPAC name of 2-[(4-methoxyphenyl)methylsulfanyl]-8-methylpyrido[1,2-a][1,3,5]triazin-4-one (CID 1471230) is 2-[(4-methoxyphenyl)methylsulfanyl]-8-methylpyrido[1,2-a][1,3,5]triazin-4-one.
What is the SMILES notation for 2-[(4-methoxyphenyl)methylsulfanyl]-8-methylpyrido[1,2-a][1,3,5]triazin-4-one?
The canonical SMILES for 2-[(4-methoxyphenyl)methylsulfanyl]-8-methylpyrido[1,2-a][1,3,5]triazin-4-one is COc1ccc(CSc2nc(=O)n3ccc(C)cc3n2)cc1.
What is the InChIKey of 2-[(4-methoxyphenyl)methylsulfanyl]-8-methylpyrido[1,2-a][1,3,5]triazin-4-one?
The InChIKey is VBYPFSVALRAOEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3O2S/c1-11-7-8-19-14(9-11)17-15(18-16(19)20)22-10-12-3-5-13(21-2)6-4-12/h3-9H,10H2,1-2H3.
What are the key properties of 2-[(4-methoxyphenyl)methylsulfanyl]-8-methylpyrido[1,2-a][1,3,5]triazin-4-one?
2-[(4-methoxyphenyl)methylsulfanyl]-8-methylpyrido[1,2-a][1,3,5]triazin-4-one has a molecular weight of 313.38 g/mol, XLogP of 2.70, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methoxyphenyl)methylsulfanyl]-8-methylpyrido[1,2-a][1,3,5]triazin-4-one is sourced from PubChem (CID 1471230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).