3-[(4-phenylphenyl)methylsulfanyl]-1,4-dihydro-1,2,4-triazine-5,6-dione

C16H13N3O2S — CID 137175101

IUPAC3-[(4-phenylphenyl)methylsulfanyl]-1,4-dihydro-1,2,4-triazine-5,6-dione
SMILESO=c1[nH]nc(SCc2ccc(-c3ccccc3)cc2)[nH]c1=O
InChIInChI=1S/C16H13N3O2S/c20-14-15(21)18-19-16(17-14)22-10-11-6-8-13(9-7-11)12-4-2-1-3-5-12/h1-9H,10H2,(H,18,21)(H,17,19,20)
InChIKeyMYWKWOQWMGCUSG-UHFFFAOYSA-N
MW311.37 g/mol
LogP2.42
Rot. Bonds4

About 3-[(4-phenylphenyl)methylsulfanyl]-1,4-dihydro-1,2,4-triazine-5,6-dione

3-[(4-phenylphenyl)methylsulfanyl]-1,4-dihydro-1,2,4-triazine-5,6-dione (PubChem CID 137175101) has the molecular formula C16H13N3O2S and a molecular weight of 311.37 g/mol. Its IUPAC name is 3-[(4-phenylphenyl)methylsulfanyl]-1,4-dihydro-1,2,4-triazine-5,6-dione.

Molecular Properties

Compound Name3-[(4-phenylphenyl)methylsulfanyl]-1,4-dihydro-1,2,4-triazine-5,6-dione
PubChem CID137175101
Molecular FormulaC16H13N3O2S
Molecular Weight311.37 g/mol
Exact Mass311.07
IUPAC Name3-[(4-phenylphenyl)methylsulfanyl]-1,4-dihydro-1,2,4-triazine-5,6-dione
SMILESO=c1[nH]nc(SCc2ccc(-c3ccccc3)cc2)[nH]c1=O
InChIInChI=1S/C16H13N3O2S/c20-14-15(21)18-19-16(17-14)22-10-11-6-8-13(9-7-11)12-4-2-1-3-5-12/h1-9H,10H2,(H,18,21)(H,17,19,20)
InChIKeyMYWKWOQWMGCUSG-UHFFFAOYSA-N
XLogP2.42
TPSA78.61 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.37
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-[(4-phenylphenyl)methylsulfanyl]-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-[(4-phenylphenyl)methylsulfanyl]-1,4-dihydro-1,2,4-triazine-5,6-dione?
The IUPAC name of 3-[(4-phenylphenyl)methylsulfanyl]-1,4-dihydro-1,2,4-triazine-5,6-dione (CID 137175101) is 3-[(4-phenylphenyl)methylsulfanyl]-1,4-dihydro-1,2,4-triazine-5,6-dione.
What is the SMILES notation for 3-[(4-phenylphenyl)methylsulfanyl]-1,4-dihydro-1,2,4-triazine-5,6-dione?
The canonical SMILES for 3-[(4-phenylphenyl)methylsulfanyl]-1,4-dihydro-1,2,4-triazine-5,6-dione is O=c1[nH]nc(SCc2ccc(-c3ccccc3)cc2)[nH]c1=O.
What is the InChIKey of 3-[(4-phenylphenyl)methylsulfanyl]-1,4-dihydro-1,2,4-triazine-5,6-dione?
The InChIKey is MYWKWOQWMGCUSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N3O2S/c20-14-15(21)18-19-16(17-14)22-10-11-6-8-13(9-7-11)12-4-2-1-3-5-12/h1-9H,10H2,(H,18,21)(H,17,19,20).
What are the key properties of 3-[(4-phenylphenyl)methylsulfanyl]-1,4-dihydro-1,2,4-triazine-5,6-dione?
3-[(4-phenylphenyl)methylsulfanyl]-1,4-dihydro-1,2,4-triazine-5,6-dione has a molecular weight of 311.37 g/mol, XLogP of 2.42, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-phenylphenyl)methylsulfanyl]-1,4-dihydro-1,2,4-triazine-5,6-dione is sourced from PubChem (CID 137175101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).