5-(4-methylpiperazin-1-yl)-2-[2-(sulfanylmethyl)prop-2-enyl]pyridazin-3-one

C13H20N4OS — CID 103074100

IUPAC5-(4-methylpiperazin-1-yl)-2-[2-(sulfanylmethyl)prop-2-enyl]pyridazin-3-one
SMILESC=C(CS)Cn1ncc(N2CCN(C)CC2)cc1=O
InChIInChI=1S/C13H20N4OS/c1-11(10-19)9-17-13(18)7-12(8-14-17)16-5-3-15(2)4-6-16/h7-8,19H,1,3-6,9-10H2,2H3
InChIKeySAZLBFBICSIOGI-UHFFFAOYSA-N
MW280.40 g/mol
LogP0.48
Rot. Bonds4

About 5-(4-methylpiperazin-1-yl)-2-[2-(sulfanylmethyl)prop-2-enyl]pyridazin-3-one

5-(4-methylpiperazin-1-yl)-2-[2-(sulfanylmethyl)prop-2-enyl]pyridazin-3-one (PubChem CID 103074100) has the molecular formula C13H20N4OS and a molecular weight of 280.40 g/mol. Its IUPAC name is 5-(4-methylpiperazin-1-yl)-2-[2-(sulfanylmethyl)prop-2-enyl]pyridazin-3-one.

Molecular Properties

Compound Name5-(4-methylpiperazin-1-yl)-2-[2-(sulfanylmethyl)prop-2-enyl]pyridazin-3-one
PubChem CID103074100
Molecular FormulaC13H20N4OS
Molecular Weight280.40 g/mol
Exact Mass280.14
IUPAC Name5-(4-methylpiperazin-1-yl)-2-[2-(sulfanylmethyl)prop-2-enyl]pyridazin-3-one
SMILESC=C(CS)Cn1ncc(N2CCN(C)CC2)cc1=O
InChIInChI=1S/C13H20N4OS/c1-11(10-19)9-17-13(18)7-12(8-14-17)16-5-3-15(2)4-6-16/h7-8,19H,1,3-6,9-10H2,2H3
InChIKeySAZLBFBICSIOGI-UHFFFAOYSA-N
XLogP0.48
TPSA41.37 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.40
LogP ≤ 50.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(4-methylpiperazin-1-yl)-2-[2-(sulfanylmethyl)prop-2-enyl]pyridazin-3-one?
The IUPAC name of 5-(4-methylpiperazin-1-yl)-2-[2-(sulfanylmethyl)prop-2-enyl]pyridazin-3-one (CID 103074100) is 5-(4-methylpiperazin-1-yl)-2-[2-(sulfanylmethyl)prop-2-enyl]pyridazin-3-one.
What is the SMILES notation for 5-(4-methylpiperazin-1-yl)-2-[2-(sulfanylmethyl)prop-2-enyl]pyridazin-3-one?
The canonical SMILES for 5-(4-methylpiperazin-1-yl)-2-[2-(sulfanylmethyl)prop-2-enyl]pyridazin-3-one is C=C(CS)Cn1ncc(N2CCN(C)CC2)cc1=O.
What is the InChIKey of 5-(4-methylpiperazin-1-yl)-2-[2-(sulfanylmethyl)prop-2-enyl]pyridazin-3-one?
The InChIKey is SAZLBFBICSIOGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4OS/c1-11(10-19)9-17-13(18)7-12(8-14-17)16-5-3-15(2)4-6-16/h7-8,19H,1,3-6,9-10H2,2H3.
What are the key properties of 5-(4-methylpiperazin-1-yl)-2-[2-(sulfanylmethyl)prop-2-enyl]pyridazin-3-one?
5-(4-methylpiperazin-1-yl)-2-[2-(sulfanylmethyl)prop-2-enyl]pyridazin-3-one has a molecular weight of 280.40 g/mol, XLogP of 0.48, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-methylpiperazin-1-yl)-2-[2-(sulfanylmethyl)prop-2-enyl]pyridazin-3-one is sourced from PubChem (CID 103074100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).