2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-7-methylpyrido[1,2-a][1,3,5]triazin-4-one

C16H12ClN3O2S — CID 7259093

IUPAC2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-7-methylpyrido[1,2-a][1,3,5]triazin-4-one
SMILESCc1ccc2nc(SCC(=O)c3ccc(Cl)cc3)nc(=O)n2c1
InChIInChI=1S/C16H12ClN3O2S/c1-10-2-7-14-18-15(19-16(22)20(14)8-10)23-9-13(21)11-3-5-12(17)6-4-11/h2-8H,9H2,1H3
InChIKeySJSHNLNVQFHEPW-UHFFFAOYSA-N
MW345.81 g/mol
LogP3.03
Rot. Bonds4

About 2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-7-methylpyrido[1,2-a][1,3,5]triazin-4-one

2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-7-methylpyrido[1,2-a][1,3,5]triazin-4-one (PubChem CID 7259093) has the molecular formula C16H12ClN3O2S and a molecular weight of 345.81 g/mol. Its IUPAC name is 2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-7-methylpyrido[1,2-a][1,3,5]triazin-4-one.

Molecular Properties

Compound Name2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-7-methylpyrido[1,2-a][1,3,5]triazin-4-one
PubChem CID7259093
Molecular FormulaC16H12ClN3O2S
Molecular Weight345.81 g/mol
Exact Mass345.03
IUPAC Name2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-7-methylpyrido[1,2-a][1,3,5]triazin-4-one
SMILESCc1ccc2nc(SCC(=O)c3ccc(Cl)cc3)nc(=O)n2c1
InChIInChI=1S/C16H12ClN3O2S/c1-10-2-7-14-18-15(19-16(22)20(14)8-10)23-9-13(21)11-3-5-12(17)6-4-11/h2-8H,9H2,1H3
InChIKeySJSHNLNVQFHEPW-UHFFFAOYSA-N
XLogP3.03
TPSA64.33 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.81
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-7-methylpyrido[1,2-a][1,3,5]triazin-4-one?
The IUPAC name of 2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-7-methylpyrido[1,2-a][1,3,5]triazin-4-one (CID 7259093) is 2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-7-methylpyrido[1,2-a][1,3,5]triazin-4-one.
What is the SMILES notation for 2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-7-methylpyrido[1,2-a][1,3,5]triazin-4-one?
The canonical SMILES for 2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-7-methylpyrido[1,2-a][1,3,5]triazin-4-one is Cc1ccc2nc(SCC(=O)c3ccc(Cl)cc3)nc(=O)n2c1.
What is the InChIKey of 2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-7-methylpyrido[1,2-a][1,3,5]triazin-4-one?
The InChIKey is SJSHNLNVQFHEPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClN3O2S/c1-10-2-7-14-18-15(19-16(22)20(14)8-10)23-9-13(21)11-3-5-12(17)6-4-11/h2-8H,9H2,1H3.
What are the key properties of 2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-7-methylpyrido[1,2-a][1,3,5]triazin-4-one?
2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-7-methylpyrido[1,2-a][1,3,5]triazin-4-one has a molecular weight of 345.81 g/mol, XLogP of 3.03, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-7-methylpyrido[1,2-a][1,3,5]triazin-4-one is sourced from PubChem (CID 7259093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).