6-tert-butyl-4-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-3-methylsulfanyl-1,2,4-triazin-5-one

C16H20N4O3S — CID 135412130

IUPAC6-tert-butyl-4-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-3-methylsulfanyl-1,2,4-triazin-5-one
SMILESCOc1cc(/C=N/n2c(SC)nnc(C(C)(C)C)c2=O)ccc1O
InChIInChI=1S/C16H20N4O3S/c1-16(2,3)13-14(22)20(15(24-5)19-18-13)17-9-10-6-7-11(21)12(8-10)23-4/h6-9,21H,1-5H3/b17-9+
InChIKeyODHAACMCYRPXDM-RQZCQDPDSA-N
MW348.43 g/mol
LogP2.25
Rot. Bonds4

About 6-tert-butyl-4-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-3-methylsulfanyl-1,2,4-triazin-5-one

6-tert-butyl-4-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-3-methylsulfanyl-1,2,4-triazin-5-one (PubChem CID 135412130) has the molecular formula C16H20N4O3S and a molecular weight of 348.43 g/mol. Its IUPAC name is 6-tert-butyl-4-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-3-methylsulfanyl-1,2,4-triazin-5-one.

Molecular Properties

Compound Name6-tert-butyl-4-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-3-methylsulfanyl-1,2,4-triazin-5-one
PubChem CID135412130
Molecular FormulaC16H20N4O3S
Molecular Weight348.43 g/mol
Exact Mass348.13
IUPAC Name6-tert-butyl-4-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-3-methylsulfanyl-1,2,4-triazin-5-one
SMILESCOc1cc(/C=N/n2c(SC)nnc(C(C)(C)C)c2=O)ccc1O
InChIInChI=1S/C16H20N4O3S/c1-16(2,3)13-14(22)20(15(24-5)19-18-13)17-9-10-6-7-11(21)12(8-10)23-4/h6-9,21H,1-5H3/b17-9+
InChIKeyODHAACMCYRPXDM-RQZCQDPDSA-N
XLogP2.25
TPSA89.60 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.43
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 6-tert-butyl-4-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-3-methylsulfanyl-1,2,4-triazin-5-one with MolForge

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Launch Full Analysis

Related Compounds

6-tert-butyl-4-{[(E)-(4-ethoxyphenyl)methylidene]amino}-3-(methylsulfanyl)-1,2,4-triazin-5(4H)-one
CID 6858584
6-tert-butyl-4-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-3-methylsulfanyl-1,2,4-triazin-5-one
CID 6882143
6-tert-butyl-4-[(E)-(4-methoxyphenyl)methylideneamino]-3-methylsulfanyl-1,2,4-triazin-5-one
CID 6882148
(2Z)-5-ethyl-2-[(E)-(4-hydroxy-3-methoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 135576501
(E)-6-(tert-butyl)-3-(2-(3-ethoxy-4-hydroxybenzylidene)hydrazinyl)-1,2,4-triazin-5(4H)-one
CID 135752461
6-tert-butyl-3-[(2Z)-2-[(3-ethoxy-4-hydroxyphenyl)methylidene]hydrazinyl]-4H-1,2,4-triazin-5-one
CID 135899391
6-Tert-butyl-4-[(4-hydroxy-3-methoxyphenyl)methylideneamino]-3-methylsulfanyl-1,2,4-triazin-5-one
CID 718011
4-[(Z)-[3-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-6-methyl-3-methylsulfanyl-1,2,4-triazin-5-one
CID 110507795
4-[(Z)-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-6-methyl-3-methylsulfanyl-1,2,4-triazin-5-one
CID 110507912
6-Tert-butyl-4-[(4-methoxyphenyl)methylideneamino]-3-methylsulfanyl-1,2,4-triazin-5-one
CID 764052
6-Tert-butyl-4-[(4-ethoxyphenyl)methylideneamino]-3-methylsulfanyl-1,2,4-triazin-5-one
CID 764056
6-Tert-butyl-4-[(3,4-dimethoxyphenyl)methylideneamino]-3-methylsulfanyl-1,2,4-triazin-5-one
CID 1351643

Frequently Asked Questions

What is the IUPAC name of 6-tert-butyl-4-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-3-methylsulfanyl-1,2,4-triazin-5-one?
The IUPAC name of 6-tert-butyl-4-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-3-methylsulfanyl-1,2,4-triazin-5-one (CID 135412130) is 6-tert-butyl-4-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-3-methylsulfanyl-1,2,4-triazin-5-one.
What is the SMILES notation for 6-tert-butyl-4-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-3-methylsulfanyl-1,2,4-triazin-5-one?
The canonical SMILES for 6-tert-butyl-4-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-3-methylsulfanyl-1,2,4-triazin-5-one is COc1cc(/C=N/n2c(SC)nnc(C(C)(C)C)c2=O)ccc1O.
What is the InChIKey of 6-tert-butyl-4-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-3-methylsulfanyl-1,2,4-triazin-5-one?
The InChIKey is ODHAACMCYRPXDM-RQZCQDPDSA-N. The full InChI is InChI=1S/C16H20N4O3S/c1-16(2,3)13-14(22)20(15(24-5)19-18-13)17-9-10-6-7-11(21)12(8-10)23-4/h6-9,21H,1-5H3/b17-9+.
What are the key properties of 6-tert-butyl-4-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-3-methylsulfanyl-1,2,4-triazin-5-one?
6-tert-butyl-4-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-3-methylsulfanyl-1,2,4-triazin-5-one has a molecular weight of 348.43 g/mol, XLogP of 2.25, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-tert-butyl-4-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-3-methylsulfanyl-1,2,4-triazin-5-one is sourced from PubChem (CID 135412130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).