3-benzylsulfanyl-1,4-dihydro-1,2,4-triazine-5,6-dione

C10H9N3O2S — CID 137175100

IUPAC3-benzylsulfanyl-1,4-dihydro-1,2,4-triazine-5,6-dione
SMILESO=c1[nH]nc(SCc2ccccc2)[nH]c1=O
InChIInChI=1S/C10H9N3O2S/c14-8-9(15)12-13-10(11-8)16-6-7-4-2-1-3-5-7/h1-5H,6H2,(H,12,15)(H,11,13,14)
InChIKeyHDNJAEWUEMUHPD-UHFFFAOYSA-N
MW235.27 g/mol
LogP0.75
Rot. Bonds3

About 3-benzylsulfanyl-1,4-dihydro-1,2,4-triazine-5,6-dione

3-benzylsulfanyl-1,4-dihydro-1,2,4-triazine-5,6-dione (PubChem CID 137175100) has the molecular formula C10H9N3O2S and a molecular weight of 235.27 g/mol. Its IUPAC name is 3-benzylsulfanyl-1,4-dihydro-1,2,4-triazine-5,6-dione.

Molecular Properties

Compound Name3-benzylsulfanyl-1,4-dihydro-1,2,4-triazine-5,6-dione
PubChem CID137175100
Molecular FormulaC10H9N3O2S
Molecular Weight235.27 g/mol
Exact Mass235.04
IUPAC Name3-benzylsulfanyl-1,4-dihydro-1,2,4-triazine-5,6-dione
SMILESO=c1[nH]nc(SCc2ccccc2)[nH]c1=O
InChIInChI=1S/C10H9N3O2S/c14-8-9(15)12-13-10(11-8)16-6-7-4-2-1-3-5-7/h1-5H,6H2,(H,12,15)(H,11,13,14)
InChIKeyHDNJAEWUEMUHPD-UHFFFAOYSA-N
XLogP0.75
TPSA78.61 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.27
LogP ≤ 50.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze 3-benzylsulfanyl-1,4-dihydro-1,2,4-triazine-5,6-dione 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 3-benzylsulfanyl-1,4-dihydro-1,2,4-triazine-5,6-dione?
The IUPAC name of 3-benzylsulfanyl-1,4-dihydro-1,2,4-triazine-5,6-dione (CID 137175100) is 3-benzylsulfanyl-1,4-dihydro-1,2,4-triazine-5,6-dione.
What is the SMILES notation for 3-benzylsulfanyl-1,4-dihydro-1,2,4-triazine-5,6-dione?
The canonical SMILES for 3-benzylsulfanyl-1,4-dihydro-1,2,4-triazine-5,6-dione is O=c1[nH]nc(SCc2ccccc2)[nH]c1=O.
What is the InChIKey of 3-benzylsulfanyl-1,4-dihydro-1,2,4-triazine-5,6-dione?
The InChIKey is HDNJAEWUEMUHPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9N3O2S/c14-8-9(15)12-13-10(11-8)16-6-7-4-2-1-3-5-7/h1-5H,6H2,(H,12,15)(H,11,13,14).
What are the key properties of 3-benzylsulfanyl-1,4-dihydro-1,2,4-triazine-5,6-dione?
3-benzylsulfanyl-1,4-dihydro-1,2,4-triazine-5,6-dione has a molecular weight of 235.27 g/mol, XLogP of 0.75, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzylsulfanyl-1,4-dihydro-1,2,4-triazine-5,6-dione is sourced from PubChem (CID 137175100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).