3-benzylsulfanyl-6-methyl-4H-1,2,4-triazin-5-one

C11H11N3OS — CID 135408457

IUPAC3-benzylsulfanyl-6-methyl-4H-1,2,4-triazin-5-one
SMILESCc1nnc(SCc2ccccc2)[nH]c1=O
InChIInChI=1S/C11H11N3OS/c1-8-10(15)12-11(14-13-8)16-7-9-5-3-2-4-6-9/h2-6H,7H2,1H3,(H,12,14,15)
InChIKeyIAVWZUPKJCZVRX-UHFFFAOYSA-N
MW233.30 g/mol
LogP1.77
Rot. Bonds3

About 3-benzylsulfanyl-6-methyl-4H-1,2,4-triazin-5-one

3-benzylsulfanyl-6-methyl-4H-1,2,4-triazin-5-one (PubChem CID 135408457) has the molecular formula C11H11N3OS and a molecular weight of 233.30 g/mol. Its IUPAC name is 3-benzylsulfanyl-6-methyl-4H-1,2,4-triazin-5-one.

Molecular Properties

Compound Name3-benzylsulfanyl-6-methyl-4H-1,2,4-triazin-5-one
PubChem CID135408457
Molecular FormulaC11H11N3OS
Molecular Weight233.30 g/mol
Exact Mass233.06
IUPAC Name3-benzylsulfanyl-6-methyl-4H-1,2,4-triazin-5-one
SMILESCc1nnc(SCc2ccccc2)[nH]c1=O
InChIInChI=1S/C11H11N3OS/c1-8-10(15)12-11(14-13-8)16-7-9-5-3-2-4-6-9/h2-6H,7H2,1H3,(H,12,14,15)
InChIKeyIAVWZUPKJCZVRX-UHFFFAOYSA-N
XLogP1.77
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 ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2,2,2-trifluoro-N-[5-(4-methylphenyl)-6H-1,3,4-thiadiazin-2-yl]acetamide
CID 935194
4-Amino-6-methyl-3-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazin-5-one
CID 7196687
3-Methyl-7-[(2-methylphenyl)methylsulfanyl]-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one
CID 7197239
4-Amino-3-benzylsulfanyl-6-methyl-1,2,4-triazin-5-one
CID 7196680
6-Methyl-3-phenethylsulfanyl-2H-[1,2,4]triazin-5-one
CID 135399067
4-amino-3-(cinnamylthio)-6-methyl-1,2,4-triazin-5(4H)-one
CID 7196621
4-Amino-6-methyl-3-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazin-5-one
CID 7196691
4-Amino-6-methyl-3-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazin-5-one
CID 7196696
3-Methyl-7-[(4-methylphenyl)methylsulfanyl]-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one
CID 7197243
3-Methyl-7-[(3-methylphenyl)methylthio]-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one
CID 7202446
6-methyl-3-((2-methylbenzyl)thio)-1,2,4-triazin-5(4H)-one
CID 135403329
3-[(2-phenylethyl)thio]-1,2,4-triazin-5(4H)-one
CID 135485459

Frequently Asked Questions

What is the IUPAC name of 3-benzylsulfanyl-6-methyl-4H-1,2,4-triazin-5-one?
The IUPAC name of 3-benzylsulfanyl-6-methyl-4H-1,2,4-triazin-5-one (CID 135408457) is 3-benzylsulfanyl-6-methyl-4H-1,2,4-triazin-5-one.
What is the SMILES notation for 3-benzylsulfanyl-6-methyl-4H-1,2,4-triazin-5-one?
The canonical SMILES for 3-benzylsulfanyl-6-methyl-4H-1,2,4-triazin-5-one is Cc1nnc(SCc2ccccc2)[nH]c1=O.
What is the InChIKey of 3-benzylsulfanyl-6-methyl-4H-1,2,4-triazin-5-one?
The InChIKey is IAVWZUPKJCZVRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N3OS/c1-8-10(15)12-11(14-13-8)16-7-9-5-3-2-4-6-9/h2-6H,7H2,1H3,(H,12,14,15).
What are the key properties of 3-benzylsulfanyl-6-methyl-4H-1,2,4-triazin-5-one?
3-benzylsulfanyl-6-methyl-4H-1,2,4-triazin-5-one has a molecular weight of 233.30 g/mol, XLogP of 1.77, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzylsulfanyl-6-methyl-4H-1,2,4-triazin-5-one is sourced from PubChem (CID 135408457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).