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

C15H17FN4OS — CID 6881902

IUPAC6-tert-butyl-4-[(E)-(4-fluorophenyl)methylideneamino]-3-methylsulfanyl-1,2,4-triazin-5-one
SMILESCSc1nnc(C(C)(C)C)c(=O)n1/N=C/c1ccc(F)cc1
InChIInChI=1S/C15H17FN4OS/c1-15(2,3)12-13(21)20(14(22-4)19-18-12)17-9-10-5-7-11(16)8-6-10/h5-9H,1-4H3/b17-9+
InChIKeyNCLLXYKXVQDRFV-RQZCQDPDSA-N
MW320.39 g/mol
LogP2.68
Rot. Bonds3

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

6-tert-butyl-4-[(E)-(4-fluorophenyl)methylideneamino]-3-methylsulfanyl-1,2,4-triazin-5-one (PubChem CID 6881902) has the molecular formula C15H17FN4OS and a molecular weight of 320.39 g/mol. Its IUPAC name is 6-tert-butyl-4-[(E)-(4-fluorophenyl)methylideneamino]-3-methylsulfanyl-1,2,4-triazin-5-one.

Molecular Properties

Compound Name6-tert-butyl-4-[(E)-(4-fluorophenyl)methylideneamino]-3-methylsulfanyl-1,2,4-triazin-5-one
PubChem CID6881902
Molecular FormulaC15H17FN4OS
Molecular Weight320.39 g/mol
Exact Mass320.11
IUPAC Name6-tert-butyl-4-[(E)-(4-fluorophenyl)methylideneamino]-3-methylsulfanyl-1,2,4-triazin-5-one
SMILESCSc1nnc(C(C)(C)C)c(=O)n1/N=C/c1ccc(F)cc1
InChIInChI=1S/C15H17FN4OS/c1-15(2,3)12-13(21)20(14(22-4)19-18-12)17-9-10-5-7-11(16)8-6-10/h5-9H,1-4H3/b17-9+
InChIKeyNCLLXYKXVQDRFV-RQZCQDPDSA-N
XLogP2.68
TPSA60.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.39
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-fluorophenyl)methylideneamino]-3-methylsulfanyl-1,2,4-triazin-5-one?
The IUPAC name of 6-tert-butyl-4-[(E)-(4-fluorophenyl)methylideneamino]-3-methylsulfanyl-1,2,4-triazin-5-one (CID 6881902) is 6-tert-butyl-4-[(E)-(4-fluorophenyl)methylideneamino]-3-methylsulfanyl-1,2,4-triazin-5-one.
What is the SMILES notation for 6-tert-butyl-4-[(E)-(4-fluorophenyl)methylideneamino]-3-methylsulfanyl-1,2,4-triazin-5-one?
The canonical SMILES for 6-tert-butyl-4-[(E)-(4-fluorophenyl)methylideneamino]-3-methylsulfanyl-1,2,4-triazin-5-one is CSc1nnc(C(C)(C)C)c(=O)n1/N=C/c1ccc(F)cc1.
What is the InChIKey of 6-tert-butyl-4-[(E)-(4-fluorophenyl)methylideneamino]-3-methylsulfanyl-1,2,4-triazin-5-one?
The InChIKey is NCLLXYKXVQDRFV-RQZCQDPDSA-N. The full InChI is InChI=1S/C15H17FN4OS/c1-15(2,3)12-13(21)20(14(22-4)19-18-12)17-9-10-5-7-11(16)8-6-10/h5-9H,1-4H3/b17-9+.
What are the key properties of 6-tert-butyl-4-[(E)-(4-fluorophenyl)methylideneamino]-3-methylsulfanyl-1,2,4-triazin-5-one?
6-tert-butyl-4-[(E)-(4-fluorophenyl)methylideneamino]-3-methylsulfanyl-1,2,4-triazin-5-one has a molecular weight of 320.39 g/mol, XLogP of 2.68, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-tert-butyl-4-[(E)-(4-fluorophenyl)methylideneamino]-3-methylsulfanyl-1,2,4-triazin-5-one is sourced from PubChem (CID 6881902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).