4-[(Z)-(2-fluorophenyl)methylideneamino]-6-methyl-3-methylsulfanyl-1,2,4-triazin-5-one

C12H11FN4OS — CID 110507799

IUPAC4-[(Z)-(2-fluorophenyl)methylideneamino]-6-methyl-3-methylsulfanyl-1,2,4-triazin-5-one
SMILESCSc1nnc(C)c(=O)n1/N=C\c1ccccc1F
InChIInChI=1S/C12H11FN4OS/c1-8-11(18)17(12(19-2)16-15-8)14-7-9-5-3-4-6-10(9)13/h3-7H,1-2H3/b14-7-
InChIKeyDWWQKWNTLUKXNL-AUWJEWJLSA-N
MW278.31 g/mol
LogP1.69
Rot. Bonds3

About 4-[(Z)-(2-fluorophenyl)methylideneamino]-6-methyl-3-methylsulfanyl-1,2,4-triazin-5-one

4-[(Z)-(2-fluorophenyl)methylideneamino]-6-methyl-3-methylsulfanyl-1,2,4-triazin-5-one (PubChem CID 110507799) has the molecular formula C12H11FN4OS and a molecular weight of 278.31 g/mol. Its IUPAC name is 4-[(Z)-(2-fluorophenyl)methylideneamino]-6-methyl-3-methylsulfanyl-1,2,4-triazin-5-one.

Molecular Properties

Compound Name4-[(Z)-(2-fluorophenyl)methylideneamino]-6-methyl-3-methylsulfanyl-1,2,4-triazin-5-one
PubChem CID110507799
Molecular FormulaC12H11FN4OS
Molecular Weight278.31 g/mol
Exact Mass278.06
IUPAC Name4-[(Z)-(2-fluorophenyl)methylideneamino]-6-methyl-3-methylsulfanyl-1,2,4-triazin-5-one
SMILESCSc1nnc(C)c(=O)n1/N=C\c1ccccc1F
InChIInChI=1S/C12H11FN4OS/c1-8-11(18)17(12(19-2)16-15-8)14-7-9-5-3-4-6-10(9)13/h3-7H,1-2H3/b14-7-
InChIKeyDWWQKWNTLUKXNL-AUWJEWJLSA-N
XLogP1.69
TPSA60.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.31
LogP ≤ 51.69
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 4-[(Z)-(2-fluorophenyl)methylideneamino]-6-methyl-3-methylsulfanyl-1,2,4-triazin-5-one?
The IUPAC name of 4-[(Z)-(2-fluorophenyl)methylideneamino]-6-methyl-3-methylsulfanyl-1,2,4-triazin-5-one (CID 110507799) is 4-[(Z)-(2-fluorophenyl)methylideneamino]-6-methyl-3-methylsulfanyl-1,2,4-triazin-5-one.
What is the SMILES notation for 4-[(Z)-(2-fluorophenyl)methylideneamino]-6-methyl-3-methylsulfanyl-1,2,4-triazin-5-one?
The canonical SMILES for 4-[(Z)-(2-fluorophenyl)methylideneamino]-6-methyl-3-methylsulfanyl-1,2,4-triazin-5-one is CSc1nnc(C)c(=O)n1/N=C\c1ccccc1F.
What is the InChIKey of 4-[(Z)-(2-fluorophenyl)methylideneamino]-6-methyl-3-methylsulfanyl-1,2,4-triazin-5-one?
The InChIKey is DWWQKWNTLUKXNL-AUWJEWJLSA-N. The full InChI is InChI=1S/C12H11FN4OS/c1-8-11(18)17(12(19-2)16-15-8)14-7-9-5-3-4-6-10(9)13/h3-7H,1-2H3/b14-7-.
What are the key properties of 4-[(Z)-(2-fluorophenyl)methylideneamino]-6-methyl-3-methylsulfanyl-1,2,4-triazin-5-one?
4-[(Z)-(2-fluorophenyl)methylideneamino]-6-methyl-3-methylsulfanyl-1,2,4-triazin-5-one has a molecular weight of 278.31 g/mol, XLogP of 1.69, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(Z)-(2-fluorophenyl)methylideneamino]-6-methyl-3-methylsulfanyl-1,2,4-triazin-5-one is sourced from PubChem (CID 110507799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).