2-(2-ethylsulfanylethyl)-5-piperazin-1-ylpyridazin-3-one;2,2,2-trifluoroacetic acid

C14H21F3N4O3S — CID 154888488

IUPAC2-(2-ethylsulfanylethyl)-5-piperazin-1-ylpyridazin-3-one;2,2,2-trifluoroacetic acid
SMILESCCSCCn1ncc(N2CCNCC2)cc1=O.O=C(O)C(F)(F)F
InChIInChI=1S/C12H20N4OS.C2HF3O2/c1-2-18-8-7-16-12(17)9-11(10-14-16)15-5-3-13-4-6-15;3-2(4,5)1(6)7/h9-10,13H,2-8H2,1H3;(H,6,7)
InChIKeyBCMCWXPACYQBSY-UHFFFAOYSA-N
MW382.41 g/mol
LogP1.04
Rot. Bonds5

About 2-(2-ethylsulfanylethyl)-5-piperazin-1-ylpyridazin-3-one;2,2,2-trifluoroacetic acid

2-(2-ethylsulfanylethyl)-5-piperazin-1-ylpyridazin-3-one;2,2,2-trifluoroacetic acid (PubChem CID 154888488) has the molecular formula C14H21F3N4O3S and a molecular weight of 382.41 g/mol. Its IUPAC name is 2-(2-ethylsulfanylethyl)-5-piperazin-1-ylpyridazin-3-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-(2-ethylsulfanylethyl)-5-piperazin-1-ylpyridazin-3-one;2,2,2-trifluoroacetic acid
PubChem CID154888488
Molecular FormulaC14H21F3N4O3S
Molecular Weight382.41 g/mol
Exact Mass382.13
IUPAC Name2-(2-ethylsulfanylethyl)-5-piperazin-1-ylpyridazin-3-one;2,2,2-trifluoroacetic acid
SMILESCCSCCn1ncc(N2CCNCC2)cc1=O.O=C(O)C(F)(F)F
InChIInChI=1S/C12H20N4OS.C2HF3O2/c1-2-18-8-7-16-12(17)9-11(10-14-16)15-5-3-13-4-6-15;3-2(4,5)1(6)7/h9-10,13H,2-8H2,1H3;(H,6,7)
InChIKeyBCMCWXPACYQBSY-UHFFFAOYSA-N
XLogP1.04
TPSA87.46 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.41
LogP ≤ 51.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-(2-oxobutyl)-5-piperazin-1-ylpyridazin-3-one;2,2,2-trifluoroacetic acid
CID 171687015
5-piperazin-1-yl-2-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyridazin-3-one;2,2,2-trifluoroacetic acid
CID 154886410
2-(2-ethylsulfanylethyl)-5-(methylamino)pyridazin-3-one
CID 103218516
2-(3-oxobutyl)-5-pyrrolidin-1-ylpyridazin-3-one
CID 114396028
N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-(6-oxo-4-piperazin-1-ylpyridazin-1-yl)acetamide
CID 30897878
N-[(2-fluorophenyl)methyl]-3-(6-oxo-4-piperazin-1-ylpyridazin-1-yl)propanamide;hydrochloride
CID 154892763
1-methyl-6-piperazin-1-ylpyrimidine-2,4-dione;2,2,2-trifluoroacetic acid
CID 175911246
2-(2-hydroxyethyl)-5-(4-methylpiperazin-1-yl)pyridazin-3-one
CID 114396424
5-morpholin-4-yl-2-(2-piperidin-4-ylethyl)pyridazin-3-one
CID 105061198
5-methyl-2-(2-piperazin-1-ylethyl)pyridazin-3-one
CID 106548736
2-chloro-9-methyl-6-piperazin-1-yl-7H-purin-8-one;2,2,2-trifluoroacetic acid
CID 86605132
N-methyl-2-(6-oxo-4-piperazin-1-ylpyridazin-1-yl)-N-(thiophen-3-ylmethyl)acetamide;hydrochloride
CID 154900256

Frequently Asked Questions

What is the IUPAC name of 2-(2-ethylsulfanylethyl)-5-piperazin-1-ylpyridazin-3-one;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-(2-ethylsulfanylethyl)-5-piperazin-1-ylpyridazin-3-one;2,2,2-trifluoroacetic acid (CID 154888488) is 2-(2-ethylsulfanylethyl)-5-piperazin-1-ylpyridazin-3-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-(2-ethylsulfanylethyl)-5-piperazin-1-ylpyridazin-3-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-(2-ethylsulfanylethyl)-5-piperazin-1-ylpyridazin-3-one;2,2,2-trifluoroacetic acid is CCSCCn1ncc(N2CCNCC2)cc1=O.O=C(O)C(F)(F)F.
What is the InChIKey of 2-(2-ethylsulfanylethyl)-5-piperazin-1-ylpyridazin-3-one;2,2,2-trifluoroacetic acid?
The InChIKey is BCMCWXPACYQBSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N4OS.C2HF3O2/c1-2-18-8-7-16-12(17)9-11(10-14-16)15-5-3-13-4-6-15;3-2(4,5)1(6)7/h9-10,13H,2-8H2,1H3;(H,6,7).
What are the key properties of 2-(2-ethylsulfanylethyl)-5-piperazin-1-ylpyridazin-3-one;2,2,2-trifluoroacetic acid?
2-(2-ethylsulfanylethyl)-5-piperazin-1-ylpyridazin-3-one;2,2,2-trifluoroacetic acid has a molecular weight of 382.41 g/mol, XLogP of 1.04, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-ethylsulfanylethyl)-5-piperazin-1-ylpyridazin-3-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 154888488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).