2-(methylsulfanylmethyl)-6-phenyl-1,2,4-triazine-3,5-dione

C11H11N3O2S — CID 25198977

IUPAC2-(methylsulfanylmethyl)-6-phenyl-1,2,4-triazine-3,5-dione
SMILESCSCn1nc(-c2ccccc2)c(=O)[nH]c1=O
InChIInChI=1S/C11H11N3O2S/c1-17-7-14-11(16)12-10(15)9(13-14)8-5-3-2-4-6-8/h2-6H,7H2,1H3,(H,12,15,16)
InChIKeyXSRIEMSOZFUETN-UHFFFAOYSA-N
MW249.30 g/mol
LogP0.92
Rot. Bonds3

About 2-(methylsulfanylmethyl)-6-phenyl-1,2,4-triazine-3,5-dione

2-(methylsulfanylmethyl)-6-phenyl-1,2,4-triazine-3,5-dione (PubChem CID 25198977) has the molecular formula C11H11N3O2S and a molecular weight of 249.30 g/mol. Its IUPAC name is 2-(methylsulfanylmethyl)-6-phenyl-1,2,4-triazine-3,5-dione.

Molecular Properties

Compound Name2-(methylsulfanylmethyl)-6-phenyl-1,2,4-triazine-3,5-dione
PubChem CID25198977
Molecular FormulaC11H11N3O2S
Molecular Weight249.30 g/mol
Exact Mass249.06
IUPAC Name2-(methylsulfanylmethyl)-6-phenyl-1,2,4-triazine-3,5-dione
SMILESCSCn1nc(-c2ccccc2)c(=O)[nH]c1=O
InChIInChI=1S/C11H11N3O2S/c1-17-7-14-11(16)12-10(15)9(13-14)8-5-3-2-4-6-8/h2-6H,7H2,1H3,(H,12,15,16)
InChIKeyXSRIEMSOZFUETN-UHFFFAOYSA-N
XLogP0.92
TPSA67.75 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.30
LogP ≤ 50.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(methylsulfanylmethyl)-6-phenyl-1,2,4-triazine-3,5-dione?
The IUPAC name of 2-(methylsulfanylmethyl)-6-phenyl-1,2,4-triazine-3,5-dione (CID 25198977) is 2-(methylsulfanylmethyl)-6-phenyl-1,2,4-triazine-3,5-dione.
What is the SMILES notation for 2-(methylsulfanylmethyl)-6-phenyl-1,2,4-triazine-3,5-dione?
The canonical SMILES for 2-(methylsulfanylmethyl)-6-phenyl-1,2,4-triazine-3,5-dione is CSCn1nc(-c2ccccc2)c(=O)[nH]c1=O.
What is the InChIKey of 2-(methylsulfanylmethyl)-6-phenyl-1,2,4-triazine-3,5-dione?
The InChIKey is XSRIEMSOZFUETN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N3O2S/c1-17-7-14-11(16)12-10(15)9(13-14)8-5-3-2-4-6-8/h2-6H,7H2,1H3,(H,12,15,16).
What are the key properties of 2-(methylsulfanylmethyl)-6-phenyl-1,2,4-triazine-3,5-dione?
2-(methylsulfanylmethyl)-6-phenyl-1,2,4-triazine-3,5-dione has a molecular weight of 249.30 g/mol, XLogP of 0.92, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(methylsulfanylmethyl)-6-phenyl-1,2,4-triazine-3,5-dione is sourced from PubChem (CID 25198977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).