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

C17H22N4O3S — CID 6863797

IUPAC6-tert-butyl-4-[(E)-(2,4-dimethoxyphenyl)methylideneamino]-3-methylsulfanyl-1,2,4-triazin-5-one
SMILESCOc1ccc(/C=N/n2c(SC)nnc(C(C)(C)C)c2=O)c(OC)c1
InChIInChI=1S/C17H22N4O3S/c1-17(2,3)14-15(22)21(16(25-6)20-19-14)18-10-11-7-8-12(23-4)9-13(11)24-5/h7-10H,1-6H3/b18-10+
InChIKeyOEOSZFNRZPNEGC-VCHYOVAHSA-N
MW362.46 g/mol
LogP2.56
Rot. Bonds5

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

6-tert-butyl-4-[(E)-(2,4-dimethoxyphenyl)methylideneamino]-3-methylsulfanyl-1,2,4-triazin-5-one (PubChem CID 6863797) has the molecular formula C17H22N4O3S and a molecular weight of 362.46 g/mol. Its IUPAC name is 6-tert-butyl-4-[(E)-(2,4-dimethoxyphenyl)methylideneamino]-3-methylsulfanyl-1,2,4-triazin-5-one.

Molecular Properties

Compound Name6-tert-butyl-4-[(E)-(2,4-dimethoxyphenyl)methylideneamino]-3-methylsulfanyl-1,2,4-triazin-5-one
PubChem CID6863797
Molecular FormulaC17H22N4O3S
Molecular Weight362.46 g/mol
Exact Mass362.14
IUPAC Name6-tert-butyl-4-[(E)-(2,4-dimethoxyphenyl)methylideneamino]-3-methylsulfanyl-1,2,4-triazin-5-one
SMILESCOc1ccc(/C=N/n2c(SC)nnc(C(C)(C)C)c2=O)c(OC)c1
InChIInChI=1S/C17H22N4O3S/c1-17(2,3)14-15(22)21(16(25-6)20-19-14)18-10-11-7-8-12(23-4)9-13(11)24-5/h7-10H,1-6H3/b18-10+
InChIKeyOEOSZFNRZPNEGC-VCHYOVAHSA-N
XLogP2.56
TPSA78.60 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.46
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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

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Related Compounds

4-[(E)-benzylideneamino]-6-tert-butyl-3-methylsulfanyl-1,2,4-triazin-5-one
CID 6881952
(Z)-1-(2,4-dimethoxyphenyl)-N-[3-methylsulfanyl-5-(phenoxymethyl)-1,2,4-triazol-4-yl]methanimine
CID 110522426
6-tert-butyl-4-[(E)-(4-fluorophenyl)methylideneamino]-3-methylsulfanyl-1,2,4-triazin-5-one
CID 6881902
4-[(Z)-(2,4-diethoxyphenyl)methylideneamino]-6-methyl-3-methylsulfanyl-1,2,4-triazin-5-one
CID 110507878
6-methyl-3-methylsulfanyl-4-[(3,4,5-trimethoxyphenyl)methylideneamino]-1,2,4-triazin-5-one
CID 23881510
3-[(2,4-dimethoxyphenyl)methylideneamino]-1H-quinazoline-2,4-dione
CID 4302099
2-[(E)-(2,4-dimethoxyphenyl)methylideneamino]isoindole-1,3-dione
CID 6861399
(Z)-N-(3-ethyl-5-methylsulfanyl-1,2,4-triazol-4-yl)-1-(2,4,5-trimethoxyphenyl)methanimine
CID 110521819
4-[(Z)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-6-methyl-3-methylsulfanyl-1,2,4-triazin-5-one
CID 135913121
2-[[5-cyclohexyl-4-[(Z)-(2,4-dimethoxyphenyl)methylideneamino]-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 9240155
1-(2,4-dimethoxyphenyl)-N-methylmethanimine
CID 518060
4-[(4-ethoxy-3-methoxyphenyl)methylideneamino]-6-methyl-3-methylsulfanyl-1,2,4-triazin-5-one
CID 71950266

Frequently Asked Questions

What is the IUPAC name of 6-tert-butyl-4-[(E)-(2,4-dimethoxyphenyl)methylideneamino]-3-methylsulfanyl-1,2,4-triazin-5-one?
The IUPAC name of 6-tert-butyl-4-[(E)-(2,4-dimethoxyphenyl)methylideneamino]-3-methylsulfanyl-1,2,4-triazin-5-one (CID 6863797) is 6-tert-butyl-4-[(E)-(2,4-dimethoxyphenyl)methylideneamino]-3-methylsulfanyl-1,2,4-triazin-5-one.
What is the SMILES notation for 6-tert-butyl-4-[(E)-(2,4-dimethoxyphenyl)methylideneamino]-3-methylsulfanyl-1,2,4-triazin-5-one?
The canonical SMILES for 6-tert-butyl-4-[(E)-(2,4-dimethoxyphenyl)methylideneamino]-3-methylsulfanyl-1,2,4-triazin-5-one is COc1ccc(/C=N/n2c(SC)nnc(C(C)(C)C)c2=O)c(OC)c1.
What is the InChIKey of 6-tert-butyl-4-[(E)-(2,4-dimethoxyphenyl)methylideneamino]-3-methylsulfanyl-1,2,4-triazin-5-one?
The InChIKey is OEOSZFNRZPNEGC-VCHYOVAHSA-N. The full InChI is InChI=1S/C17H22N4O3S/c1-17(2,3)14-15(22)21(16(25-6)20-19-14)18-10-11-7-8-12(23-4)9-13(11)24-5/h7-10H,1-6H3/b18-10+.
What are the key properties of 6-tert-butyl-4-[(E)-(2,4-dimethoxyphenyl)methylideneamino]-3-methylsulfanyl-1,2,4-triazin-5-one?
6-tert-butyl-4-[(E)-(2,4-dimethoxyphenyl)methylideneamino]-3-methylsulfanyl-1,2,4-triazin-5-one has a molecular weight of 362.46 g/mol, XLogP of 2.56, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-tert-butyl-4-[(E)-(2,4-dimethoxyphenyl)methylideneamino]-3-methylsulfanyl-1,2,4-triazin-5-one is sourced from PubChem (CID 6863797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).