3-(2-phenoxyethylsulfanyl)-5,6-diphenyl-1,2,4-triazine

C23H19N3OS — CID 6409075

IUPAC3-(2-phenoxyethylsulfanyl)-5,6-diphenyl-1,2,4-triazine
SMILESc1ccc(OCCSc2nnc(-c3ccccc3)c(-c3ccccc3)n2)cc1
InChIInChI=1S/C23H19N3OS/c1-4-10-18(11-5-1)21-22(19-12-6-2-7-13-19)25-26-23(24-21)28-17-16-27-20-14-8-3-9-15-20/h1-15H,16-17H2
InChIKeyDYKNPWFBRIBXKR-UHFFFAOYSA-N
MW385.49 g/mol
LogP5.38
Rot. Bonds7

About 3-(2-phenoxyethylsulfanyl)-5,6-diphenyl-1,2,4-triazine

3-(2-phenoxyethylsulfanyl)-5,6-diphenyl-1,2,4-triazine (PubChem CID 6409075) has the molecular formula C23H19N3OS and a molecular weight of 385.49 g/mol. Its IUPAC name is 3-(2-phenoxyethylsulfanyl)-5,6-diphenyl-1,2,4-triazine.

Molecular Properties

Compound Name3-(2-phenoxyethylsulfanyl)-5,6-diphenyl-1,2,4-triazine
PubChem CID6409075
Molecular FormulaC23H19N3OS
Molecular Weight385.49 g/mol
Exact Mass385.12
IUPAC Name3-(2-phenoxyethylsulfanyl)-5,6-diphenyl-1,2,4-triazine
SMILESc1ccc(OCCSc2nnc(-c3ccccc3)c(-c3ccccc3)n2)cc1
InChIInChI=1S/C23H19N3OS/c1-4-10-18(11-5-1)21-22(19-12-6-2-7-13-19)25-26-23(24-21)28-17-16-27-20-14-8-3-9-15-20/h1-15H,16-17H2
InChIKeyDYKNPWFBRIBXKR-UHFFFAOYSA-N
XLogP5.38
TPSA47.90 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.49
LogP ≤ 55.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-(2-phenoxyethylsulfanyl)-5,6-diphenyl-1,2,4-triazine 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-(2-phenoxyethylsulfanyl)-5,6-diphenyl-1,2,4-triazine?
The IUPAC name of 3-(2-phenoxyethylsulfanyl)-5,6-diphenyl-1,2,4-triazine (CID 6409075) is 3-(2-phenoxyethylsulfanyl)-5,6-diphenyl-1,2,4-triazine.
What is the SMILES notation for 3-(2-phenoxyethylsulfanyl)-5,6-diphenyl-1,2,4-triazine?
The canonical SMILES for 3-(2-phenoxyethylsulfanyl)-5,6-diphenyl-1,2,4-triazine is c1ccc(OCCSc2nnc(-c3ccccc3)c(-c3ccccc3)n2)cc1.
What is the InChIKey of 3-(2-phenoxyethylsulfanyl)-5,6-diphenyl-1,2,4-triazine?
The InChIKey is DYKNPWFBRIBXKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19N3OS/c1-4-10-18(11-5-1)21-22(19-12-6-2-7-13-19)25-26-23(24-21)28-17-16-27-20-14-8-3-9-15-20/h1-15H,16-17H2.
What are the key properties of 3-(2-phenoxyethylsulfanyl)-5,6-diphenyl-1,2,4-triazine?
3-(2-phenoxyethylsulfanyl)-5,6-diphenyl-1,2,4-triazine has a molecular weight of 385.49 g/mol, XLogP of 5.38, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-phenoxyethylsulfanyl)-5,6-diphenyl-1,2,4-triazine is sourced from PubChem (CID 6409075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).