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

C21H20N4OS — CID 51304237

IUPAC3-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]azepan-2-one
SMILESO=C1NCCCCC1Sc1nnc(-c2ccccc2)c(-c2ccccc2)n1
InChIInChI=1S/C21H20N4OS/c26-20-17(13-7-8-14-22-20)27-21-23-18(15-9-3-1-4-10-15)19(24-25-21)16-11-5-2-6-12-16/h1-6,9-12,17H,7-8,13-14H2,(H,22,26)
InChIKeyXPVUWFXYABFZAB-UHFFFAOYSA-N
MW376.49 g/mol
LogP3.97
Rot. Bonds4

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

3-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]azepan-2-one (PubChem CID 51304237) has the molecular formula C21H20N4OS and a molecular weight of 376.49 g/mol. Its IUPAC name is 3-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]azepan-2-one.

Molecular Properties

Compound Name3-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]azepan-2-one
PubChem CID51304237
Molecular FormulaC21H20N4OS
Molecular Weight376.49 g/mol
Exact Mass376.14
IUPAC Name3-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]azepan-2-one
SMILESO=C1NCCCCC1Sc1nnc(-c2ccccc2)c(-c2ccccc2)n1
InChIInChI=1S/C21H20N4OS/c26-20-17(13-7-8-14-22-20)27-21-23-18(15-9-3-1-4-10-15)19(24-25-21)16-11-5-2-6-12-16/h1-6,9-12,17H,7-8,13-14H2,(H,22,26)
InChIKeyXPVUWFXYABFZAB-UHFFFAOYSA-N
XLogP3.97
TPSA67.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.49
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]azepan-2-one?
The IUPAC name of 3-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]azepan-2-one (CID 51304237) is 3-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]azepan-2-one.
What is the SMILES notation for 3-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]azepan-2-one?
The canonical SMILES for 3-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]azepan-2-one is O=C1NCCCCC1Sc1nnc(-c2ccccc2)c(-c2ccccc2)n1.
What is the InChIKey of 3-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]azepan-2-one?
The InChIKey is XPVUWFXYABFZAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4OS/c26-20-17(13-7-8-14-22-20)27-21-23-18(15-9-3-1-4-10-15)19(24-25-21)16-11-5-2-6-12-16/h1-6,9-12,17H,7-8,13-14H2,(H,22,26).
What are the key properties of 3-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]azepan-2-one?
3-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]azepan-2-one has a molecular weight of 376.49 g/mol, XLogP of 3.97, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]azepan-2-one is sourced from PubChem (CID 51304237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).