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

C12H13N3OS — CID 135810796

IUPAC6-benzyl-3-ethylsulfanyl-4H-1,2,4-triazin-5-one
SMILESCCSc1nnc(Cc2ccccc2)c(=O)[nH]1
InChIInChI=1S/C12H13N3OS/c1-2-17-12-13-11(16)10(14-15-12)8-9-6-4-3-5-7-9/h3-7H,2,8H2,1H3,(H,13,15,16)
InChIKeyVZROKNCJGHKPAH-UHFFFAOYSA-N
MW247.32 g/mol
LogP1.87
Rot. Bonds4

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

6-benzyl-3-ethylsulfanyl-4H-1,2,4-triazin-5-one (PubChem CID 135810796) has the molecular formula C12H13N3OS and a molecular weight of 247.32 g/mol. Its IUPAC name is 6-benzyl-3-ethylsulfanyl-4H-1,2,4-triazin-5-one.

Molecular Properties

Compound Name6-benzyl-3-ethylsulfanyl-4H-1,2,4-triazin-5-one
PubChem CID135810796
Molecular FormulaC12H13N3OS
Molecular Weight247.32 g/mol
Exact Mass247.08
IUPAC Name6-benzyl-3-ethylsulfanyl-4H-1,2,4-triazin-5-one
SMILESCCSc1nnc(Cc2ccccc2)c(=O)[nH]1
InChIInChI=1S/C12H13N3OS/c1-2-17-12-13-11(16)10(14-15-12)8-9-6-4-3-5-7-9/h3-7H,2,8H2,1H3,(H,13,15,16)
InChIKeyVZROKNCJGHKPAH-UHFFFAOYSA-N
XLogP1.87
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.32
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 6-benzyl-3-ethylsulfanyl-4H-1,2,4-triazin-5-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-benzyl-3-ethylsulfanyl-4H-1,2,4-triazin-5-one?
The IUPAC name of 6-benzyl-3-ethylsulfanyl-4H-1,2,4-triazin-5-one (CID 135810796) is 6-benzyl-3-ethylsulfanyl-4H-1,2,4-triazin-5-one.
What is the SMILES notation for 6-benzyl-3-ethylsulfanyl-4H-1,2,4-triazin-5-one?
The canonical SMILES for 6-benzyl-3-ethylsulfanyl-4H-1,2,4-triazin-5-one is CCSc1nnc(Cc2ccccc2)c(=O)[nH]1.
What is the InChIKey of 6-benzyl-3-ethylsulfanyl-4H-1,2,4-triazin-5-one?
The InChIKey is VZROKNCJGHKPAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3OS/c1-2-17-12-13-11(16)10(14-15-12)8-9-6-4-3-5-7-9/h3-7H,2,8H2,1H3,(H,13,15,16).
What are the key properties of 6-benzyl-3-ethylsulfanyl-4H-1,2,4-triazin-5-one?
6-benzyl-3-ethylsulfanyl-4H-1,2,4-triazin-5-one has a molecular weight of 247.32 g/mol, XLogP of 1.87, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-benzyl-3-ethylsulfanyl-4H-1,2,4-triazin-5-one is sourced from PubChem (CID 135810796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).