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

C17H22N4O2S — CID 6858584

IUPAC6-tert-butyl-4-[(E)-(4-ethoxyphenyl)methylideneamino]-3-methylsulfanyl-1,2,4-triazin-5-one
SMILESCCOc1ccc(/C=N/n2c(SC)nnc(C(C)(C)C)c2=O)cc1
InChIInChI=1S/C17H22N4O2S/c1-6-23-13-9-7-12(8-10-13)11-18-21-15(22)14(17(2,3)4)19-20-16(21)24-5/h7-11H,6H2,1-5H3/b18-11+
InChIKeyIFIJZNCOBBZODS-WOJGMQOQSA-N
MW346.46 g/mol
LogP2.94
Rot. Bonds5

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

6-tert-butyl-4-[(E)-(4-ethoxyphenyl)methylideneamino]-3-methylsulfanyl-1,2,4-triazin-5-one (PubChem CID 6858584) has the molecular formula C17H22N4O2S and a molecular weight of 346.46 g/mol. Its IUPAC name is 6-tert-butyl-4-[(E)-(4-ethoxyphenyl)methylideneamino]-3-methylsulfanyl-1,2,4-triazin-5-one.

Molecular Properties

Compound Name6-tert-butyl-4-[(E)-(4-ethoxyphenyl)methylideneamino]-3-methylsulfanyl-1,2,4-triazin-5-one
PubChem CID6858584
Molecular FormulaC17H22N4O2S
Molecular Weight346.46 g/mol
Exact Mass346.15
IUPAC Name6-tert-butyl-4-[(E)-(4-ethoxyphenyl)methylideneamino]-3-methylsulfanyl-1,2,4-triazin-5-one
SMILESCCOc1ccc(/C=N/n2c(SC)nnc(C(C)(C)C)c2=O)cc1
InChIInChI=1S/C17H22N4O2S/c1-6-23-13-9-7-12(8-10-13)11-18-21-15(22)14(17(2,3)4)19-20-16(21)24-5/h7-11H,6H2,1-5H3/b18-11+
InChIKeyIFIJZNCOBBZODS-WOJGMQOQSA-N
XLogP2.94
TPSA69.37 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.46
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-tert-butyl-4-[(E)-(4-ethoxyphenyl)methylideneamino]-3-methylsulfanyl-1,2,4-triazin-5-one?
The IUPAC name of 6-tert-butyl-4-[(E)-(4-ethoxyphenyl)methylideneamino]-3-methylsulfanyl-1,2,4-triazin-5-one (CID 6858584) is 6-tert-butyl-4-[(E)-(4-ethoxyphenyl)methylideneamino]-3-methylsulfanyl-1,2,4-triazin-5-one.
What is the SMILES notation for 6-tert-butyl-4-[(E)-(4-ethoxyphenyl)methylideneamino]-3-methylsulfanyl-1,2,4-triazin-5-one?
The canonical SMILES for 6-tert-butyl-4-[(E)-(4-ethoxyphenyl)methylideneamino]-3-methylsulfanyl-1,2,4-triazin-5-one is CCOc1ccc(/C=N/n2c(SC)nnc(C(C)(C)C)c2=O)cc1.
What is the InChIKey of 6-tert-butyl-4-[(E)-(4-ethoxyphenyl)methylideneamino]-3-methylsulfanyl-1,2,4-triazin-5-one?
The InChIKey is IFIJZNCOBBZODS-WOJGMQOQSA-N. The full InChI is InChI=1S/C17H22N4O2S/c1-6-23-13-9-7-12(8-10-13)11-18-21-15(22)14(17(2,3)4)19-20-16(21)24-5/h7-11H,6H2,1-5H3/b18-11+.
What are the key properties of 6-tert-butyl-4-[(E)-(4-ethoxyphenyl)methylideneamino]-3-methylsulfanyl-1,2,4-triazin-5-one?
6-tert-butyl-4-[(E)-(4-ethoxyphenyl)methylideneamino]-3-methylsulfanyl-1,2,4-triazin-5-one has a molecular weight of 346.46 g/mol, XLogP of 2.94, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-tert-butyl-4-[(E)-(4-ethoxyphenyl)methylideneamino]-3-methylsulfanyl-1,2,4-triazin-5-one is sourced from PubChem (CID 6858584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).