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

C13H11F3N4OS — CID 110507777

IUPAC6-methyl-3-methylsulfanyl-4-[(Z)-[2-(trifluoromethyl)phenyl]methylideneamino]-1,2,4-triazin-5-one
SMILESCSc1nnc(C)c(=O)n1/N=C\c1ccccc1C(F)(F)F
InChIInChI=1S/C13H11F3N4OS/c1-8-11(21)20(12(22-2)19-18-8)17-7-9-5-3-4-6-10(9)13(14,15)16/h3-7H,1-2H3/b17-7-
InChIKeyKKNZPUHAQQUERA-IDUWFGFVSA-N
MW328.32 g/mol
LogP2.57
Rot. Bonds3

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

6-methyl-3-methylsulfanyl-4-[(Z)-[2-(trifluoromethyl)phenyl]methylideneamino]-1,2,4-triazin-5-one (PubChem CID 110507777) has the molecular formula C13H11F3N4OS and a molecular weight of 328.32 g/mol. Its IUPAC name is 6-methyl-3-methylsulfanyl-4-[(Z)-[2-(trifluoromethyl)phenyl]methylideneamino]-1,2,4-triazin-5-one.

Molecular Properties

Compound Name6-methyl-3-methylsulfanyl-4-[(Z)-[2-(trifluoromethyl)phenyl]methylideneamino]-1,2,4-triazin-5-one
PubChem CID110507777
Molecular FormulaC13H11F3N4OS
Molecular Weight328.32 g/mol
Exact Mass328.06
IUPAC Name6-methyl-3-methylsulfanyl-4-[(Z)-[2-(trifluoromethyl)phenyl]methylideneamino]-1,2,4-triazin-5-one
SMILESCSc1nnc(C)c(=O)n1/N=C\c1ccccc1C(F)(F)F
InChIInChI=1S/C13H11F3N4OS/c1-8-11(21)20(12(22-2)19-18-8)17-7-9-5-3-4-6-10(9)13(14,15)16/h3-7H,1-2H3/b17-7-
InChIKeyKKNZPUHAQQUERA-IDUWFGFVSA-N
XLogP2.57
TPSA60.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.32
LogP ≤ 52.57
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-methyl-3-methylsulfanyl-4-[(Z)-[2-(trifluoromethyl)phenyl]methylideneamino]-1,2,4-triazin-5-one?
The IUPAC name of 6-methyl-3-methylsulfanyl-4-[(Z)-[2-(trifluoromethyl)phenyl]methylideneamino]-1,2,4-triazin-5-one (CID 110507777) is 6-methyl-3-methylsulfanyl-4-[(Z)-[2-(trifluoromethyl)phenyl]methylideneamino]-1,2,4-triazin-5-one.
What is the SMILES notation for 6-methyl-3-methylsulfanyl-4-[(Z)-[2-(trifluoromethyl)phenyl]methylideneamino]-1,2,4-triazin-5-one?
The canonical SMILES for 6-methyl-3-methylsulfanyl-4-[(Z)-[2-(trifluoromethyl)phenyl]methylideneamino]-1,2,4-triazin-5-one is CSc1nnc(C)c(=O)n1/N=C\c1ccccc1C(F)(F)F.
What is the InChIKey of 6-methyl-3-methylsulfanyl-4-[(Z)-[2-(trifluoromethyl)phenyl]methylideneamino]-1,2,4-triazin-5-one?
The InChIKey is KKNZPUHAQQUERA-IDUWFGFVSA-N. The full InChI is InChI=1S/C13H11F3N4OS/c1-8-11(21)20(12(22-2)19-18-8)17-7-9-5-3-4-6-10(9)13(14,15)16/h3-7H,1-2H3/b17-7-.
What are the key properties of 6-methyl-3-methylsulfanyl-4-[(Z)-[2-(trifluoromethyl)phenyl]methylideneamino]-1,2,4-triazin-5-one?
6-methyl-3-methylsulfanyl-4-[(Z)-[2-(trifluoromethyl)phenyl]methylideneamino]-1,2,4-triazin-5-one has a molecular weight of 328.32 g/mol, XLogP of 2.57, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-3-methylsulfanyl-4-[(Z)-[2-(trifluoromethyl)phenyl]methylideneamino]-1,2,4-triazin-5-one is sourced from PubChem (CID 110507777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).