2-(2-methylsulfonylethyl)-5,6-diphenyl-1,2,4-triazin-3-one

C18H17N3O3S — CID 47073572

IUPAC2-(2-methylsulfonylethyl)-5,6-diphenyl-1,2,4-triazin-3-one
SMILESCS(=O)(=O)CCn1nc(-c2ccccc2)c(-c2ccccc2)nc1=O
InChIInChI=1S/C18H17N3O3S/c1-25(23,24)13-12-21-18(22)19-16(14-8-4-2-5-9-14)17(20-21)15-10-6-3-7-11-15/h2-11H,12-13H2,1H3
InChIKeyBHPMCUXRKLNZAK-UHFFFAOYSA-N
MW355.42 g/mol
LogP2.02
Rot. Bonds5

About 2-(2-methylsulfonylethyl)-5,6-diphenyl-1,2,4-triazin-3-one

2-(2-methylsulfonylethyl)-5,6-diphenyl-1,2,4-triazin-3-one (PubChem CID 47073572) has the molecular formula C18H17N3O3S and a molecular weight of 355.42 g/mol. Its IUPAC name is 2-(2-methylsulfonylethyl)-5,6-diphenyl-1,2,4-triazin-3-one.

Molecular Properties

Compound Name2-(2-methylsulfonylethyl)-5,6-diphenyl-1,2,4-triazin-3-one
PubChem CID47073572
Molecular FormulaC18H17N3O3S
Molecular Weight355.42 g/mol
Exact Mass355.10
IUPAC Name2-(2-methylsulfonylethyl)-5,6-diphenyl-1,2,4-triazin-3-one
SMILESCS(=O)(=O)CCn1nc(-c2ccccc2)c(-c2ccccc2)nc1=O
InChIInChI=1S/C18H17N3O3S/c1-25(23,24)13-12-21-18(22)19-16(14-8-4-2-5-9-14)17(20-21)15-10-6-3-7-11-15/h2-11H,12-13H2,1H3
InChIKeyBHPMCUXRKLNZAK-UHFFFAOYSA-N
XLogP2.02
TPSA81.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.42
LogP ≤ 52.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(2-methylsulfonylethyl)-5,6-diphenyl-1,2,4-triazin-3-one?
The IUPAC name of 2-(2-methylsulfonylethyl)-5,6-diphenyl-1,2,4-triazin-3-one (CID 47073572) is 2-(2-methylsulfonylethyl)-5,6-diphenyl-1,2,4-triazin-3-one.
What is the SMILES notation for 2-(2-methylsulfonylethyl)-5,6-diphenyl-1,2,4-triazin-3-one?
The canonical SMILES for 2-(2-methylsulfonylethyl)-5,6-diphenyl-1,2,4-triazin-3-one is CS(=O)(=O)CCn1nc(-c2ccccc2)c(-c2ccccc2)nc1=O.
What is the InChIKey of 2-(2-methylsulfonylethyl)-5,6-diphenyl-1,2,4-triazin-3-one?
The InChIKey is BHPMCUXRKLNZAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O3S/c1-25(23,24)13-12-21-18(22)19-16(14-8-4-2-5-9-14)17(20-21)15-10-6-3-7-11-15/h2-11H,12-13H2,1H3.
What are the key properties of 2-(2-methylsulfonylethyl)-5,6-diphenyl-1,2,4-triazin-3-one?
2-(2-methylsulfonylethyl)-5,6-diphenyl-1,2,4-triazin-3-one has a molecular weight of 355.42 g/mol, XLogP of 2.02, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylsulfonylethyl)-5,6-diphenyl-1,2,4-triazin-3-one is sourced from PubChem (CID 47073572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).