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

C12H10ClFN4OS — CID 110507877

IUPAC4-[(Z)-(2-chloro-6-fluorophenyl)methylideneamino]-6-methyl-3-methylsulfanyl-1,2,4-triazin-5-one
SMILESCSc1nnc(C)c(=O)n1/N=C\c1c(F)cccc1Cl
InChIInChI=1S/C12H10ClFN4OS/c1-7-11(19)18(12(20-2)17-16-7)15-6-8-9(13)4-3-5-10(8)14/h3-6H,1-2H3/b15-6-
InChIKeyMYIRPIPIDPQVJG-UUASQNMZSA-N
MW312.76 g/mol
LogP2.34
Rot. Bonds3

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

4-[(Z)-(2-chloro-6-fluorophenyl)methylideneamino]-6-methyl-3-methylsulfanyl-1,2,4-triazin-5-one (PubChem CID 110507877) has the molecular formula C12H10ClFN4OS and a molecular weight of 312.76 g/mol. Its IUPAC name is 4-[(Z)-(2-chloro-6-fluorophenyl)methylideneamino]-6-methyl-3-methylsulfanyl-1,2,4-triazin-5-one.

Molecular Properties

Compound Name4-[(Z)-(2-chloro-6-fluorophenyl)methylideneamino]-6-methyl-3-methylsulfanyl-1,2,4-triazin-5-one
PubChem CID110507877
Molecular FormulaC12H10ClFN4OS
Molecular Weight312.76 g/mol
Exact Mass312.02
IUPAC Name4-[(Z)-(2-chloro-6-fluorophenyl)methylideneamino]-6-methyl-3-methylsulfanyl-1,2,4-triazin-5-one
SMILESCSc1nnc(C)c(=O)n1/N=C\c1c(F)cccc1Cl
InChIInChI=1S/C12H10ClFN4OS/c1-7-11(19)18(12(20-2)17-16-7)15-6-8-9(13)4-3-5-10(8)14/h3-6H,1-2H3/b15-6-
InChIKeyMYIRPIPIDPQVJG-UUASQNMZSA-N
XLogP2.34
TPSA60.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.76
LogP ≤ 52.34
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-chloro-6-fluorophenyl)methylideneamino]-6-methyl-3-methylsulfanyl-1,2,4-triazin-5-one?
The IUPAC name of 4-[(Z)-(2-chloro-6-fluorophenyl)methylideneamino]-6-methyl-3-methylsulfanyl-1,2,4-triazin-5-one (CID 110507877) is 4-[(Z)-(2-chloro-6-fluorophenyl)methylideneamino]-6-methyl-3-methylsulfanyl-1,2,4-triazin-5-one.
What is the SMILES notation for 4-[(Z)-(2-chloro-6-fluorophenyl)methylideneamino]-6-methyl-3-methylsulfanyl-1,2,4-triazin-5-one?
The canonical SMILES for 4-[(Z)-(2-chloro-6-fluorophenyl)methylideneamino]-6-methyl-3-methylsulfanyl-1,2,4-triazin-5-one is CSc1nnc(C)c(=O)n1/N=C\c1c(F)cccc1Cl.
What is the InChIKey of 4-[(Z)-(2-chloro-6-fluorophenyl)methylideneamino]-6-methyl-3-methylsulfanyl-1,2,4-triazin-5-one?
The InChIKey is MYIRPIPIDPQVJG-UUASQNMZSA-N. The full InChI is InChI=1S/C12H10ClFN4OS/c1-7-11(19)18(12(20-2)17-16-7)15-6-8-9(13)4-3-5-10(8)14/h3-6H,1-2H3/b15-6-.
What are the key properties of 4-[(Z)-(2-chloro-6-fluorophenyl)methylideneamino]-6-methyl-3-methylsulfanyl-1,2,4-triazin-5-one?
4-[(Z)-(2-chloro-6-fluorophenyl)methylideneamino]-6-methyl-3-methylsulfanyl-1,2,4-triazin-5-one has a molecular weight of 312.76 g/mol, XLogP of 2.34, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(Z)-(2-chloro-6-fluorophenyl)methylideneamino]-6-methyl-3-methylsulfanyl-1,2,4-triazin-5-one is sourced from PubChem (CID 110507877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).