[2-methoxy-4-[(Z)-(6-methyl-5-oxo-3-sulfanylidene-2H-1,2,4-triazin-4-yl)iminomethyl]phenyl] 2,5-dimethylbenzenesulfonate

C20H20N4O5S2 — CID 6304773

IUPAC[2-methoxy-4-[(Z)-(6-methyl-5-oxo-3-sulfanylidene-2H-1,2,4-triazin-4-yl)iminomethyl]phenyl] 2,5-dimethylbenzenesulfonate
SMILESCOc1cc(/C=N\n2c(=S)[nH]nc(C)c2=O)ccc1OS(=O)(=O)c1cc(C)ccc1C
InChIInChI=1S/C20H20N4O5S2/c1-12-5-6-13(2)18(9-12)31(26,27)29-16-8-7-15(10-17(16)28-4)11-21-24-19(25)14(3)22-23-20(24)30/h5-11H,1-4H3,(H,23,30)/b21-11-
InChIKeyDMYSBBLHVODWNL-NHDPSOOVSA-N
MW460.54 g/mol
LogP2.88
Rot. Bonds6

About [2-methoxy-4-[(Z)-(6-methyl-5-oxo-3-sulfanylidene-2H-1,2,4-triazin-4-yl)iminomethyl]phenyl] 2,5-dimethylbenzenesulfonate

[2-methoxy-4-[(Z)-(6-methyl-5-oxo-3-sulfanylidene-2H-1,2,4-triazin-4-yl)iminomethyl]phenyl] 2,5-dimethylbenzenesulfonate (PubChem CID 6304773) has the molecular formula C20H20N4O5S2 and a molecular weight of 460.54 g/mol. Its IUPAC name is [2-methoxy-4-[(Z)-(6-methyl-5-oxo-3-sulfanylidene-2H-1,2,4-triazin-4-yl)iminomethyl]phenyl] 2,5-dimethylbenzenesulfonate.

Molecular Properties

Compound Name[2-methoxy-4-[(Z)-(6-methyl-5-oxo-3-sulfanylidene-2H-1,2,4-triazin-4-yl)iminomethyl]phenyl] 2,5-dimethylbenzenesulfonate
PubChem CID6304773
Molecular FormulaC20H20N4O5S2
Molecular Weight460.54 g/mol
Exact Mass460.09
IUPAC Name[2-methoxy-4-[(Z)-(6-methyl-5-oxo-3-sulfanylidene-2H-1,2,4-triazin-4-yl)iminomethyl]phenyl] 2,5-dimethylbenzenesulfonate
SMILESCOc1cc(/C=N\n2c(=S)[nH]nc(C)c2=O)ccc1OS(=O)(=O)c1cc(C)ccc1C
InChIInChI=1S/C20H20N4O5S2/c1-12-5-6-13(2)18(9-12)31(26,27)29-16-8-7-15(10-17(16)28-4)11-21-24-19(25)14(3)22-23-20(24)30/h5-11H,1-4H3,(H,23,30)/b21-11-
InChIKeyDMYSBBLHVODWNL-NHDPSOOVSA-N
XLogP2.88
TPSA115.64 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.54
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze [2-methoxy-4-[(Z)-(6-methyl-5-oxo-3-sulfanylidene-2H-1,2,4-triazin-4-yl)iminomethyl]phenyl] 2,5-dimethylbenzenesulfonate with MolForge

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Launch Full Analysis

Related Compounds

4-[(Z)-(3,4-dimethoxyphenyl)methylideneamino]-6-methyl-3-sulfanylidene-2H-1,2,4-triazin-5-one
CID 5395869
4-[(E)-(3-methoxy-4-prop-2-enoxyphenyl)methylideneamino]-6-methyl-3-sulfanylidene-2H-1,2,4-triazin-5-one
CID 6894399
6-tert-butyl-4-[(Z)-(3,4-dimethoxyphenyl)methylideneamino]-3-sulfanylidene-2H-1,2,4-triazin-5-one
CID 110507675
4-[[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-6-methyl-3-sulfanylidene-2H-1,2,4-triazin-5-one
CID 3304653
4-[(Z)-(3-bromo-4,5-dimethoxyphenyl)methylideneamino]-6-methyl-3-sulfanylidene-2H-1,2,4-triazin-5-one
CID 110507749
4-[(E)-[3-[(2-chlorophenyl)methoxy]-4-methoxyphenyl]methylideneamino]-6-methyl-3-sulfanylidene-2H-1,2,4-triazin-5-one
CID 110341560
4-[(2,4-dimethylphenyl)methylideneamino]-6-methyl-3-sulfanylidene-2H-1,2,4-triazin-5-one
CID 4019265
[2-methoxy-4-[(E)-(methoxycarbonylhydrazinylidene)methyl]phenyl] 2,5-dimethylbenzenesulfonate
CID 6905767
4-[(3-hydroxyphenyl)methylideneamino]-6-methyl-3-sulfanylidene-2H-1,2,4-triazin-5-one
CID 719026
[2-methoxy-4-[(propan-2-ylcarbamothioylhydrazinylidene)methyl]phenyl] 2,5-dimethylbenzenesulfonate
CID 4020384
4-[(Z)-(3-methoxy-4-propan-2-yloxyphenyl)methylideneamino]-3-methyl-1H-1,2,4-triazole-5-thione
CID 7698064
4-[(Z)-[3-ethoxy-4-[(2-methylphenyl)methoxy]phenyl]methylideneamino]-6-methyl-3-sulfanylidene-2H-1,2,4-triazin-5-one
CID 110338984

Frequently Asked Questions

What is the IUPAC name of [2-methoxy-4-[(Z)-(6-methyl-5-oxo-3-sulfanylidene-2H-1,2,4-triazin-4-yl)iminomethyl]phenyl] 2,5-dimethylbenzenesulfonate?
The IUPAC name of [2-methoxy-4-[(Z)-(6-methyl-5-oxo-3-sulfanylidene-2H-1,2,4-triazin-4-yl)iminomethyl]phenyl] 2,5-dimethylbenzenesulfonate (CID 6304773) is [2-methoxy-4-[(Z)-(6-methyl-5-oxo-3-sulfanylidene-2H-1,2,4-triazin-4-yl)iminomethyl]phenyl] 2,5-dimethylbenzenesulfonate.
What is the SMILES notation for [2-methoxy-4-[(Z)-(6-methyl-5-oxo-3-sulfanylidene-2H-1,2,4-triazin-4-yl)iminomethyl]phenyl] 2,5-dimethylbenzenesulfonate?
The canonical SMILES for [2-methoxy-4-[(Z)-(6-methyl-5-oxo-3-sulfanylidene-2H-1,2,4-triazin-4-yl)iminomethyl]phenyl] 2,5-dimethylbenzenesulfonate is COc1cc(/C=N\n2c(=S)[nH]nc(C)c2=O)ccc1OS(=O)(=O)c1cc(C)ccc1C.
What is the InChIKey of [2-methoxy-4-[(Z)-(6-methyl-5-oxo-3-sulfanylidene-2H-1,2,4-triazin-4-yl)iminomethyl]phenyl] 2,5-dimethylbenzenesulfonate?
The InChIKey is DMYSBBLHVODWNL-NHDPSOOVSA-N. The full InChI is InChI=1S/C20H20N4O5S2/c1-12-5-6-13(2)18(9-12)31(26,27)29-16-8-7-15(10-17(16)28-4)11-21-24-19(25)14(3)22-23-20(24)30/h5-11H,1-4H3,(H,23,30)/b21-11-.
What are the key properties of [2-methoxy-4-[(Z)-(6-methyl-5-oxo-3-sulfanylidene-2H-1,2,4-triazin-4-yl)iminomethyl]phenyl] 2,5-dimethylbenzenesulfonate?
[2-methoxy-4-[(Z)-(6-methyl-5-oxo-3-sulfanylidene-2H-1,2,4-triazin-4-yl)iminomethyl]phenyl] 2,5-dimethylbenzenesulfonate has a molecular weight of 460.54 g/mol, XLogP of 2.88, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methoxy-4-[(Z)-(6-methyl-5-oxo-3-sulfanylidene-2H-1,2,4-triazin-4-yl)iminomethyl]phenyl] 2,5-dimethylbenzenesulfonate is sourced from PubChem (CID 6304773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).