2-[2-oxo-2-[4-[(5-oxo-4-thiophen-2-yl-1H-1,2,4-triazol-3-yl)methyl]piperidin-1-yl]ethyl]pyridazin-3-one

C18H20N6O3S — CID 91816505

IUPAC2-[2-oxo-2-[4-[(5-oxo-4-thiophen-2-yl-1H-1,2,4-triazol-3-yl)methyl]piperidin-1-yl]ethyl]pyridazin-3-one
SMILESO=C(Cn1ncccc1=O)N1CCC(Cc2n[nH]c(=O)n2-c2cccs2)CC1
InChIInChI=1S/C18H20N6O3S/c25-15-3-1-7-19-23(15)12-16(26)22-8-5-13(6-9-22)11-14-20-21-18(27)24(14)17-4-2-10-28-17/h1-4,7,10,13H,5-6,8-9,11-12H2,(H,21,27)
InChIKeyCLGKKTZKJPVXAA-UHFFFAOYSA-N
MW400.46 g/mol
LogP0.66
Rot. Bonds5

About 2-[2-oxo-2-[4-[(5-oxo-4-thiophen-2-yl-1H-1,2,4-triazol-3-yl)methyl]piperidin-1-yl]ethyl]pyridazin-3-one

2-[2-oxo-2-[4-[(5-oxo-4-thiophen-2-yl-1H-1,2,4-triazol-3-yl)methyl]piperidin-1-yl]ethyl]pyridazin-3-one (PubChem CID 91816505) has the molecular formula C18H20N6O3S and a molecular weight of 400.46 g/mol. Its IUPAC name is 2-[2-oxo-2-[4-[(5-oxo-4-thiophen-2-yl-1H-1,2,4-triazol-3-yl)methyl]piperidin-1-yl]ethyl]pyridazin-3-one.

Molecular Properties

Compound Name2-[2-oxo-2-[4-[(5-oxo-4-thiophen-2-yl-1H-1,2,4-triazol-3-yl)methyl]piperidin-1-yl]ethyl]pyridazin-3-one
PubChem CID91816505
Molecular FormulaC18H20N6O3S
Molecular Weight400.46 g/mol
Exact Mass400.13
IUPAC Name2-[2-oxo-2-[4-[(5-oxo-4-thiophen-2-yl-1H-1,2,4-triazol-3-yl)methyl]piperidin-1-yl]ethyl]pyridazin-3-one
SMILESO=C(Cn1ncccc1=O)N1CCC(Cc2n[nH]c(=O)n2-c2cccs2)CC1
InChIInChI=1S/C18H20N6O3S/c25-15-3-1-7-19-23(15)12-16(26)22-8-5-13(6-9-22)11-14-20-21-18(27)24(14)17-4-2-10-28-17/h1-4,7,10,13H,5-6,8-9,11-12H2,(H,21,27)
InChIKeyCLGKKTZKJPVXAA-UHFFFAOYSA-N
XLogP0.66
TPSA105.88 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.46
LogP ≤ 50.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[2-oxo-2-[4-[(5-oxo-4-thiophen-2-yl-1H-1,2,4-triazol-3-yl)methyl]piperidin-1-yl]ethyl]pyridazin-3-one?
The IUPAC name of 2-[2-oxo-2-[4-[(5-oxo-4-thiophen-2-yl-1H-1,2,4-triazol-3-yl)methyl]piperidin-1-yl]ethyl]pyridazin-3-one (CID 91816505) is 2-[2-oxo-2-[4-[(5-oxo-4-thiophen-2-yl-1H-1,2,4-triazol-3-yl)methyl]piperidin-1-yl]ethyl]pyridazin-3-one.
What is the SMILES notation for 2-[2-oxo-2-[4-[(5-oxo-4-thiophen-2-yl-1H-1,2,4-triazol-3-yl)methyl]piperidin-1-yl]ethyl]pyridazin-3-one?
The canonical SMILES for 2-[2-oxo-2-[4-[(5-oxo-4-thiophen-2-yl-1H-1,2,4-triazol-3-yl)methyl]piperidin-1-yl]ethyl]pyridazin-3-one is O=C(Cn1ncccc1=O)N1CCC(Cc2n[nH]c(=O)n2-c2cccs2)CC1.
What is the InChIKey of 2-[2-oxo-2-[4-[(5-oxo-4-thiophen-2-yl-1H-1,2,4-triazol-3-yl)methyl]piperidin-1-yl]ethyl]pyridazin-3-one?
The InChIKey is CLGKKTZKJPVXAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N6O3S/c25-15-3-1-7-19-23(15)12-16(26)22-8-5-13(6-9-22)11-14-20-21-18(27)24(14)17-4-2-10-28-17/h1-4,7,10,13H,5-6,8-9,11-12H2,(H,21,27).
What are the key properties of 2-[2-oxo-2-[4-[(5-oxo-4-thiophen-2-yl-1H-1,2,4-triazol-3-yl)methyl]piperidin-1-yl]ethyl]pyridazin-3-one?
2-[2-oxo-2-[4-[(5-oxo-4-thiophen-2-yl-1H-1,2,4-triazol-3-yl)methyl]piperidin-1-yl]ethyl]pyridazin-3-one has a molecular weight of 400.46 g/mol, XLogP of 0.66, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-oxo-2-[4-[(5-oxo-4-thiophen-2-yl-1H-1,2,4-triazol-3-yl)methyl]piperidin-1-yl]ethyl]pyridazin-3-one is sourced from PubChem (CID 91816505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).