(3Z)-3-[(3,4-dimethoxyphenyl)methylidene]-1-sulfanylidene-6,7,8,9-tetrahydropyridazino[1,2-a][1,2,4]triazin-4-one

C16H19N3O3S — CID 102578932

IUPAC(3Z)-3-[(3,4-dimethoxyphenyl)methylidene]-1-sulfanylidene-6,7,8,9-tetrahydropyridazino[1,2-a][1,2,4]triazin-4-one
SMILESCOc1ccc(/C=C2\NC(=S)N3CCCCN3C2=O)cc1OC
InChIInChI=1S/C16H19N3O3S/c1-21-13-6-5-11(10-14(13)22-2)9-12-15(20)18-7-3-4-8-19(18)16(23)17-12/h5-6,9-10H,3-4,7-8H2,1-2H3,(H,17,23)/b12-9-
InChIKeyZKVJHYKMOJFRMN-XFXZXTDPSA-N
MW333.41 g/mol
LogP1.77
Rot. Bonds3

About (3Z)-3-[(3,4-dimethoxyphenyl)methylidene]-1-sulfanylidene-6,7,8,9-tetrahydropyridazino[1,2-a][1,2,4]triazin-4-one

(3Z)-3-[(3,4-dimethoxyphenyl)methylidene]-1-sulfanylidene-6,7,8,9-tetrahydropyridazino[1,2-a][1,2,4]triazin-4-one (PubChem CID 102578932) has the molecular formula C16H19N3O3S and a molecular weight of 333.41 g/mol. Its IUPAC name is (3Z)-3-[(3,4-dimethoxyphenyl)methylidene]-1-sulfanylidene-6,7,8,9-tetrahydropyridazino[1,2-a][1,2,4]triazin-4-one.

Molecular Properties

Compound Name(3Z)-3-[(3,4-dimethoxyphenyl)methylidene]-1-sulfanylidene-6,7,8,9-tetrahydropyridazino[1,2-a][1,2,4]triazin-4-one
PubChem CID102578932
Molecular FormulaC16H19N3O3S
Molecular Weight333.41 g/mol
Exact Mass333.11
IUPAC Name(3Z)-3-[(3,4-dimethoxyphenyl)methylidene]-1-sulfanylidene-6,7,8,9-tetrahydropyridazino[1,2-a][1,2,4]triazin-4-one
SMILESCOc1ccc(/C=C2\NC(=S)N3CCCCN3C2=O)cc1OC
InChIInChI=1S/C16H19N3O3S/c1-21-13-6-5-11(10-14(13)22-2)9-12-15(20)18-7-3-4-8-19(18)16(23)17-12/h5-6,9-10H,3-4,7-8H2,1-2H3,(H,17,23)/b12-9-
InChIKeyZKVJHYKMOJFRMN-XFXZXTDPSA-N
XLogP1.77
TPSA54.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.41
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(5E)-5-[(3,4-dimethoxyphenyl)methylidene]-3-propyl-2-sulfanylideneimidazolidin-4-one
CID 17465390
(5Z)-3-[(2-chlorophenyl)methyl]-5-[(3,4-dimethoxyphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one
CID 26502353
(5E)-5-[(3,4-dimethoxyphenyl)methylidene]-3-[[(2S)-oxolan-2-yl]methyl]-2-sulfanylideneimidazolidin-4-one
CID 98652750
(5E)-3-ethyl-5-[[4-methoxy-3-(pyrrolidin-1-ylmethyl)phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one
CID 19545353
(5E)-5-[(3,4-dimethoxyphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one
CID 717415
(5Z)-5-[(3,4-dimethoxyphenyl)methylidene]-3-ethylimidazolidine-2,4-dione
CID 5426863
2-[4-[(E)-(1-cyclohexyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]-2-methoxyphenoxy]acetamide
CID 19547660
(5Z)-3-ethyl-5-[(4-methoxy-3-methylphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one
CID 5400785
(5Z)-5-[(3-methoxy-4-prop-2-enoxyphenyl)methylidene]-3-propyl-2-sulfanylideneimidazolidin-4-one
CID 6282682
(5E)-5-[[4-methoxy-3-(pyrrolidin-1-ylmethyl)phenyl]methylidene]-3-(2-methylphenyl)-2-sulfanylideneimidazolidin-4-one
CID 19547989
(5Z)-5-[(4-ethoxy-3-methoxyphenyl)methylidene]-3-(4-ethoxyphenyl)-2-sulfanylideneimidazolidin-4-one
CID 46246826
2-[(4E)-4-[(3,4-dimethoxyphenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]acetic acid
CID 6491916

Frequently Asked Questions

What is the IUPAC name of (3Z)-3-[(3,4-dimethoxyphenyl)methylidene]-1-sulfanylidene-6,7,8,9-tetrahydropyridazino[1,2-a][1,2,4]triazin-4-one?
The IUPAC name of (3Z)-3-[(3,4-dimethoxyphenyl)methylidene]-1-sulfanylidene-6,7,8,9-tetrahydropyridazino[1,2-a][1,2,4]triazin-4-one (CID 102578932) is (3Z)-3-[(3,4-dimethoxyphenyl)methylidene]-1-sulfanylidene-6,7,8,9-tetrahydropyridazino[1,2-a][1,2,4]triazin-4-one.
What is the SMILES notation for (3Z)-3-[(3,4-dimethoxyphenyl)methylidene]-1-sulfanylidene-6,7,8,9-tetrahydropyridazino[1,2-a][1,2,4]triazin-4-one?
The canonical SMILES for (3Z)-3-[(3,4-dimethoxyphenyl)methylidene]-1-sulfanylidene-6,7,8,9-tetrahydropyridazino[1,2-a][1,2,4]triazin-4-one is COc1ccc(/C=C2\NC(=S)N3CCCCN3C2=O)cc1OC.
What is the InChIKey of (3Z)-3-[(3,4-dimethoxyphenyl)methylidene]-1-sulfanylidene-6,7,8,9-tetrahydropyridazino[1,2-a][1,2,4]triazin-4-one?
The InChIKey is ZKVJHYKMOJFRMN-XFXZXTDPSA-N. The full InChI is InChI=1S/C16H19N3O3S/c1-21-13-6-5-11(10-14(13)22-2)9-12-15(20)18-7-3-4-8-19(18)16(23)17-12/h5-6,9-10H,3-4,7-8H2,1-2H3,(H,17,23)/b12-9-.
What are the key properties of (3Z)-3-[(3,4-dimethoxyphenyl)methylidene]-1-sulfanylidene-6,7,8,9-tetrahydropyridazino[1,2-a][1,2,4]triazin-4-one?
(3Z)-3-[(3,4-dimethoxyphenyl)methylidene]-1-sulfanylidene-6,7,8,9-tetrahydropyridazino[1,2-a][1,2,4]triazin-4-one has a molecular weight of 333.41 g/mol, XLogP of 1.77, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-3-[(3,4-dimethoxyphenyl)methylidene]-1-sulfanylidene-6,7,8,9-tetrahydropyridazino[1,2-a][1,2,4]triazin-4-one is sourced from PubChem (CID 102578932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).