(6Z)-1-butyl-3-[2-ethoxy-5-(4-methylpiperazin-1-yl)sulfonylphenyl]-6-[1-(methylamino)ethylidene]-4H-1,2,4-triazin-5-one

C23H36N6O4S — CID 142183995

IUPAC(6Z)-1-butyl-3-[2-ethoxy-5-(4-methylpiperazin-1-yl)sulfonylphenyl]-6-[1-(methylamino)ethylidene]-4H-1,2,4-triazin-5-one
SMILESCCCCN1N=C(c2cc(S(=O)(=O)N3CCN(C)CC3)ccc2OCC)NC(=O)/C1=C(\C)NC
InChIInChI=1S/C23H36N6O4S/c1-6-8-11-29-21(17(3)24-4)23(30)25-22(26-29)19-16-18(9-10-20(19)33-7-2)34(31,32)28-14-12-27(5)13-15-28/h9-10,16,24H,6-8,11-15H2,1-5H3,(H,25,26,30)/b21-17-
InChIKeyORPJEXCXLOVBQY-FXBPSFAMSA-N
MW492.65 g/mol
LogP1.37
Rot. Bonds9

About (6Z)-1-butyl-3-[2-ethoxy-5-(4-methylpiperazin-1-yl)sulfonylphenyl]-6-[1-(methylamino)ethylidene]-4H-1,2,4-triazin-5-one

(6Z)-1-butyl-3-[2-ethoxy-5-(4-methylpiperazin-1-yl)sulfonylphenyl]-6-[1-(methylamino)ethylidene]-4H-1,2,4-triazin-5-one (PubChem CID 142183995) has the molecular formula C23H36N6O4S and a molecular weight of 492.65 g/mol. Its IUPAC name is (6Z)-1-butyl-3-[2-ethoxy-5-(4-methylpiperazin-1-yl)sulfonylphenyl]-6-[1-(methylamino)ethylidene]-4H-1,2,4-triazin-5-one.

Molecular Properties

Compound Name(6Z)-1-butyl-3-[2-ethoxy-5-(4-methylpiperazin-1-yl)sulfonylphenyl]-6-[1-(methylamino)ethylidene]-4H-1,2,4-triazin-5-one
PubChem CID142183995
Molecular FormulaC23H36N6O4S
Molecular Weight492.65 g/mol
Exact Mass492.25
IUPAC Name(6Z)-1-butyl-3-[2-ethoxy-5-(4-methylpiperazin-1-yl)sulfonylphenyl]-6-[1-(methylamino)ethylidene]-4H-1,2,4-triazin-5-one
SMILESCCCCN1N=C(c2cc(S(=O)(=O)N3CCN(C)CC3)ccc2OCC)NC(=O)/C1=C(\C)NC
InChIInChI=1S/C23H36N6O4S/c1-6-8-11-29-21(17(3)24-4)23(30)25-22(26-29)19-16-18(9-10-20(19)33-7-2)34(31,32)28-14-12-27(5)13-15-28/h9-10,16,24H,6-8,11-15H2,1-5H3,(H,25,26,30)/b21-17-
InChIKeyORPJEXCXLOVBQY-FXBPSFAMSA-N
XLogP1.37
TPSA106.58 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.65
LogP ≤ 51.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (6Z)-1-butyl-3-[2-ethoxy-5-(4-methylpiperazin-1-yl)sulfonylphenyl]-6-[1-(methylamino)ethylidene]-4H-1,2,4-triazin-5-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[(6Z)-6-(1-aminoethylidene)-1-butyl-5-oxo-4H-1,2,4-triazin-3-yl]-4-ethoxy-N,N-diethylbenzenesulfonamide
CID 143306986
5-[2-ethoxy-5-(4-methylpiperazin-1-yl)sulfonylphenyl]-1-methyl-3-propyl-2,4-dihydropyrazolo[4,3-d]pyrimidine
CID 142658200
7-chloro-5-[2-ethoxy-5-(4-methylpiperazin-1-yl)sulfonylphenyl]-1-methyl-3-propyl-4,7-dihydropyrazolo[4,5-d]pyrimidine
CID 90972117
2-[2-ethoxy-5-(4-methylpiperazin-1-yl)sulfonylphenyl]-3H-quinazolin-4-one
CID 135710760
N-[3-[(6Z)-6-(1-aminoethylidene)-1-(2-ethylnonyl)-5-oxo-4H-1,2,4-triazin-3-yl]-4-ethoxyphenyl]-4-ethylpiperazine-1-sulfonamide
CID 142847603
5-[2-ethoxy-5-(4-methylpiperazin-1-yl)sulfonylphenyl]-1-methyl-6-oxido-3-propylpyrazolo[4,5-d]pyrimidin-7-one
CID 87356709
6-deuterio-3-(1,1-dideuteriopropyl)-5-[2-ethoxy-5-(4-methylpiperazin-1-yl)sulfonylphenyl]-1-methylpyrazolo[4,5-d]pyrimidin-7-one
CID 25217086
5-[2-ethoxy-5-(4-methylpiperazin-1-yl)sulfonylphenyl]-1-methyl-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one;hydrobromide
CID 135545922
(7aS)-5-[2-ethoxy-5-(4-methylpiperazin-1-yl)sulfonylphenyl]-1-methyl-3-propyl-7aH-pyrazolo[4,3-d]pyrimidin-7-one
CID 93481271
2-[2-ethoxy-5-(4-methylpiperazin-1-yl)sulfonylphenyl]-5,7-dimethyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one
CID 135515575
2-(2-ethoxy-5-pyrrolidin-1-ylsulfonylphenyl)-4,5-dimethyl-4,5-dihydro-1H-imidazole
CID 90937483
2-[2-ethoxy-5-(4-methylpiperazin-1-yl)sulfonylphenyl]-6-methyl-3H-purino[9,8-a]pyridin-4-one
CID 135964421

Frequently Asked Questions

What is the IUPAC name of (6Z)-1-butyl-3-[2-ethoxy-5-(4-methylpiperazin-1-yl)sulfonylphenyl]-6-[1-(methylamino)ethylidene]-4H-1,2,4-triazin-5-one?
The IUPAC name of (6Z)-1-butyl-3-[2-ethoxy-5-(4-methylpiperazin-1-yl)sulfonylphenyl]-6-[1-(methylamino)ethylidene]-4H-1,2,4-triazin-5-one (CID 142183995) is (6Z)-1-butyl-3-[2-ethoxy-5-(4-methylpiperazin-1-yl)sulfonylphenyl]-6-[1-(methylamino)ethylidene]-4H-1,2,4-triazin-5-one.
What is the SMILES notation for (6Z)-1-butyl-3-[2-ethoxy-5-(4-methylpiperazin-1-yl)sulfonylphenyl]-6-[1-(methylamino)ethylidene]-4H-1,2,4-triazin-5-one?
The canonical SMILES for (6Z)-1-butyl-3-[2-ethoxy-5-(4-methylpiperazin-1-yl)sulfonylphenyl]-6-[1-(methylamino)ethylidene]-4H-1,2,4-triazin-5-one is CCCCN1N=C(c2cc(S(=O)(=O)N3CCN(C)CC3)ccc2OCC)NC(=O)/C1=C(\C)NC.
What is the InChIKey of (6Z)-1-butyl-3-[2-ethoxy-5-(4-methylpiperazin-1-yl)sulfonylphenyl]-6-[1-(methylamino)ethylidene]-4H-1,2,4-triazin-5-one?
The InChIKey is ORPJEXCXLOVBQY-FXBPSFAMSA-N. The full InChI is InChI=1S/C23H36N6O4S/c1-6-8-11-29-21(17(3)24-4)23(30)25-22(26-29)19-16-18(9-10-20(19)33-7-2)34(31,32)28-14-12-27(5)13-15-28/h9-10,16,24H,6-8,11-15H2,1-5H3,(H,25,26,30)/b21-17-.
What are the key properties of (6Z)-1-butyl-3-[2-ethoxy-5-(4-methylpiperazin-1-yl)sulfonylphenyl]-6-[1-(methylamino)ethylidene]-4H-1,2,4-triazin-5-one?
(6Z)-1-butyl-3-[2-ethoxy-5-(4-methylpiperazin-1-yl)sulfonylphenyl]-6-[1-(methylamino)ethylidene]-4H-1,2,4-triazin-5-one has a molecular weight of 492.65 g/mol, XLogP of 1.37, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (6Z)-1-butyl-3-[2-ethoxy-5-(4-methylpiperazin-1-yl)sulfonylphenyl]-6-[1-(methylamino)ethylidene]-4H-1,2,4-triazin-5-one is sourced from PubChem (CID 142183995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).