2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]-1-naphthalen-2-ylethanone

C27H19N3OS — CID 6407569

IUPAC2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]-1-naphthalen-2-ylethanone
SMILESO=C(CSc1nnc(-c2ccccc2)c(-c2ccccc2)n1)c1ccc2ccccc2c1
InChIInChI=1S/C27H19N3OS/c31-24(23-16-15-19-9-7-8-14-22(19)17-23)18-32-27-28-25(20-10-3-1-4-11-20)26(29-30-27)21-12-5-2-6-13-21/h1-17H,18H2
InChIKeyGWUOFTKSTYWDQV-UHFFFAOYSA-N
MW433.54 g/mol
LogP6.33
Rot. Bonds6

About 2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]-1-naphthalen-2-ylethanone

2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]-1-naphthalen-2-ylethanone (PubChem CID 6407569) has the molecular formula C27H19N3OS and a molecular weight of 433.54 g/mol. Its IUPAC name is 2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]-1-naphthalen-2-ylethanone.

Molecular Properties

Compound Name2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]-1-naphthalen-2-ylethanone
PubChem CID6407569
Molecular FormulaC27H19N3OS
Molecular Weight433.54 g/mol
Exact Mass433.12
IUPAC Name2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]-1-naphthalen-2-ylethanone
SMILESO=C(CSc1nnc(-c2ccccc2)c(-c2ccccc2)n1)c1ccc2ccccc2c1
InChIInChI=1S/C27H19N3OS/c31-24(23-16-15-19-9-7-8-14-22(19)17-23)18-32-27-28-25(20-10-3-1-4-11-20)26(29-30-27)21-12-5-2-6-13-21/h1-17H,18H2
InChIKeyGWUOFTKSTYWDQV-UHFFFAOYSA-N
XLogP6.33
TPSA55.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.54
LogP ≤ 56.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]-1-naphthalen-2-ylethanone 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 2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]-1-naphthalen-2-ylethanone?
The IUPAC name of 2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]-1-naphthalen-2-ylethanone (CID 6407569) is 2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]-1-naphthalen-2-ylethanone.
What is the SMILES notation for 2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]-1-naphthalen-2-ylethanone?
The canonical SMILES for 2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]-1-naphthalen-2-ylethanone is O=C(CSc1nnc(-c2ccccc2)c(-c2ccccc2)n1)c1ccc2ccccc2c1.
What is the InChIKey of 2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]-1-naphthalen-2-ylethanone?
The InChIKey is GWUOFTKSTYWDQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H19N3OS/c31-24(23-16-15-19-9-7-8-14-22(19)17-23)18-32-27-28-25(20-10-3-1-4-11-20)26(29-30-27)21-12-5-2-6-13-21/h1-17H,18H2.
What are the key properties of 2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]-1-naphthalen-2-ylethanone?
2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]-1-naphthalen-2-ylethanone has a molecular weight of 433.54 g/mol, XLogP of 6.33, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]-1-naphthalen-2-ylethanone is sourced from PubChem (CID 6407569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).