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

C22H22N4OS — CID 3129569

IUPAC2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]-1-piperidin-1-ylethanone
SMILESO=C(CSc1nnc(-c2ccccc2)c(-c2ccccc2)n1)N1CCCCC1
InChIInChI=1S/C22H22N4OS/c27-19(26-14-8-3-9-15-26)16-28-22-23-20(17-10-4-1-5-11-17)21(24-25-22)18-12-6-2-7-13-18/h1-2,4-7,10-13H,3,8-9,14-16H2
InChIKeyWOYRTVXSRUZDIM-UHFFFAOYSA-N
MW390.51 g/mol
LogP4.31
Rot. Bonds5

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

2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]-1-piperidin-1-ylethanone (PubChem CID 3129569) has the molecular formula C22H22N4OS and a molecular weight of 390.51 g/mol. Its IUPAC name is 2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]-1-piperidin-1-ylethanone.

Molecular Properties

Compound Name2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]-1-piperidin-1-ylethanone
PubChem CID3129569
Molecular FormulaC22H22N4OS
Molecular Weight390.51 g/mol
Exact Mass390.15
IUPAC Name2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]-1-piperidin-1-ylethanone
SMILESO=C(CSc1nnc(-c2ccccc2)c(-c2ccccc2)n1)N1CCCCC1
InChIInChI=1S/C22H22N4OS/c27-19(26-14-8-3-9-15-26)16-28-22-23-20(17-10-4-1-5-11-17)21(24-25-22)18-12-6-2-7-13-18/h1-2,4-7,10-13H,3,8-9,14-16H2
InChIKeyWOYRTVXSRUZDIM-UHFFFAOYSA-N
XLogP4.31
TPSA58.98 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.51
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]-1-piperidin-1-ylethanone?
The IUPAC name of 2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]-1-piperidin-1-ylethanone (CID 3129569) is 2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]-1-piperidin-1-ylethanone.
What is the SMILES notation for 2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]-1-piperidin-1-ylethanone?
The canonical SMILES for 2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]-1-piperidin-1-ylethanone is O=C(CSc1nnc(-c2ccccc2)c(-c2ccccc2)n1)N1CCCCC1.
What is the InChIKey of 2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]-1-piperidin-1-ylethanone?
The InChIKey is WOYRTVXSRUZDIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4OS/c27-19(26-14-8-3-9-15-26)16-28-22-23-20(17-10-4-1-5-11-17)21(24-25-22)18-12-6-2-7-13-18/h1-2,4-7,10-13H,3,8-9,14-16H2.
What are the key properties of 2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]-1-piperidin-1-ylethanone?
2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]-1-piperidin-1-ylethanone has a molecular weight of 390.51 g/mol, XLogP of 4.31, 5 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-piperidin-1-ylethanone is sourced from PubChem (CID 3129569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).