6-benzyl-3-methylsulfanyl-4H-1,2,4-triazin-5-one

C11H11N3OS — CID 135479640

IUPAC6-benzyl-3-methylsulfanyl-4H-1,2,4-triazin-5-one
SMILESCSc1nnc(Cc2ccccc2)c(=O)[nH]1
InChIInChI=1S/C11H11N3OS/c1-16-11-12-10(15)9(13-14-11)7-8-5-3-2-4-6-8/h2-6H,7H2,1H3,(H,12,14,15)
InChIKeyUZKXPIHJBZEOAR-UHFFFAOYSA-N
MW233.30 g/mol
LogP1.48
Rot. Bonds3

About 6-benzyl-3-methylsulfanyl-4H-1,2,4-triazin-5-one

6-benzyl-3-methylsulfanyl-4H-1,2,4-triazin-5-one (PubChem CID 135479640) has the molecular formula C11H11N3OS and a molecular weight of 233.30 g/mol. Its IUPAC name is 6-benzyl-3-methylsulfanyl-4H-1,2,4-triazin-5-one.

Molecular Properties

Compound Name6-benzyl-3-methylsulfanyl-4H-1,2,4-triazin-5-one
PubChem CID135479640
Molecular FormulaC11H11N3OS
Molecular Weight233.30 g/mol
Exact Mass233.06
IUPAC Name6-benzyl-3-methylsulfanyl-4H-1,2,4-triazin-5-one
SMILESCSc1nnc(Cc2ccccc2)c(=O)[nH]1
InChIInChI=1S/C11H11N3OS/c1-16-11-12-10(15)9(13-14-11)7-8-5-3-2-4-6-8/h2-6H,7H2,1H3,(H,12,14,15)
InChIKeyUZKXPIHJBZEOAR-UHFFFAOYSA-N
XLogP1.48
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.30
LogP ≤ 51.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

Desaminometamitron
CID 135413636
6-phenyl-3-prop-2-ynylsulfanyl-2H-1,2,4-triazin-5-one
CID 135420625
6-Methyl-3-phenethylsulfanyl-2H-[1,2,4]triazin-5-one
CID 135399067
3-(Methylsulfanyl)-6-phenyl-1,2,4-triazin-5(2H)-one
CID 135450607
6-methyl-3-((2-methylbenzyl)thio)-1,2,4-triazin-5(4H)-one
CID 135403329
3-[(2-methylbenzyl)thio]-6-phenyl-1,2,4-triazin-5(4H)-one
CID 135471690
3-(Benzylsulfanyl)-6-methyl-1,2,4-triazin-5-ol
CID 135408457
5-benzyl-6-methyl-2-methylsulfanyl-1H-pyrimidin-4-one
CID 135422583
3-benzyl-7-(methylthio)-4H-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one
CID 2825642
3-Benzylsulfanyl-6-phenyl-4H-[1,2,4]triazin-5-one
CID 135430115
6-Methyl-3-[(4-methylbenzyl)thio]-1,2,4-triazin-5(2H)-one
CID 135472819
(5-Oxo-6-phenyl-4,5-dihydro-[1,2,4]triazin-3-ylsulfanyl)-acetic acid ethyl ester
CID 135412128

Frequently Asked Questions

What is the IUPAC name of 6-benzyl-3-methylsulfanyl-4H-1,2,4-triazin-5-one?
The IUPAC name of 6-benzyl-3-methylsulfanyl-4H-1,2,4-triazin-5-one (CID 135479640) is 6-benzyl-3-methylsulfanyl-4H-1,2,4-triazin-5-one.
What is the SMILES notation for 6-benzyl-3-methylsulfanyl-4H-1,2,4-triazin-5-one?
The canonical SMILES for 6-benzyl-3-methylsulfanyl-4H-1,2,4-triazin-5-one is CSc1nnc(Cc2ccccc2)c(=O)[nH]1.
What is the InChIKey of 6-benzyl-3-methylsulfanyl-4H-1,2,4-triazin-5-one?
The InChIKey is UZKXPIHJBZEOAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N3OS/c1-16-11-12-10(15)9(13-14-11)7-8-5-3-2-4-6-8/h2-6H,7H2,1H3,(H,12,14,15).
What are the key properties of 6-benzyl-3-methylsulfanyl-4H-1,2,4-triazin-5-one?
6-benzyl-3-methylsulfanyl-4H-1,2,4-triazin-5-one has a molecular weight of 233.30 g/mol, XLogP of 1.48, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-benzyl-3-methylsulfanyl-4H-1,2,4-triazin-5-one is sourced from PubChem (CID 135479640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).