(6-methyl-3-methylsulfanyl-5-oxo-1,2,4-triazin-4-yl)methyl 4-(trifluoromethyl)benzoate

C14H12F3N3O3S — CID 7253890

IUPAC(6-methyl-3-methylsulfanyl-5-oxo-1,2,4-triazin-4-yl)methyl 4-(trifluoromethyl)benzoate
SMILESCSc1nnc(C)c(=O)n1COC(=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C14H12F3N3O3S/c1-8-11(21)20(13(24-2)19-18-8)7-23-12(22)9-3-5-10(6-4-9)14(15,16)17/h3-6H,7H2,1-2H3
InChIKeyILWSVZXSUJFTAY-UHFFFAOYSA-N
MW359.33 g/mol
LogP2.50
Rot. Bonds4

About (6-methyl-3-methylsulfanyl-5-oxo-1,2,4-triazin-4-yl)methyl 4-(trifluoromethyl)benzoate

(6-methyl-3-methylsulfanyl-5-oxo-1,2,4-triazin-4-yl)methyl 4-(trifluoromethyl)benzoate (PubChem CID 7253890) has the molecular formula C14H12F3N3O3S and a molecular weight of 359.33 g/mol. Its IUPAC name is (6-methyl-3-methylsulfanyl-5-oxo-1,2,4-triazin-4-yl)methyl 4-(trifluoromethyl)benzoate.

Molecular Properties

Compound Name(6-methyl-3-methylsulfanyl-5-oxo-1,2,4-triazin-4-yl)methyl 4-(trifluoromethyl)benzoate
PubChem CID7253890
Molecular FormulaC14H12F3N3O3S
Molecular Weight359.33 g/mol
Exact Mass359.06
IUPAC Name(6-methyl-3-methylsulfanyl-5-oxo-1,2,4-triazin-4-yl)methyl 4-(trifluoromethyl)benzoate
SMILESCSc1nnc(C)c(=O)n1COC(=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C14H12F3N3O3S/c1-8-11(21)20(13(24-2)19-18-8)7-23-12(22)9-3-5-10(6-4-9)14(15,16)17/h3-6H,7H2,1-2H3
InChIKeyILWSVZXSUJFTAY-UHFFFAOYSA-N
XLogP2.50
TPSA74.08 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.33
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze (6-methyl-3-methylsulfanyl-5-oxo-1,2,4-triazin-4-yl)methyl 4-(trifluoromethyl)benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (6-methyl-3-methylsulfanyl-5-oxo-1,2,4-triazin-4-yl)methyl 4-(trifluoromethyl)benzoate?
The IUPAC name of (6-methyl-3-methylsulfanyl-5-oxo-1,2,4-triazin-4-yl)methyl 4-(trifluoromethyl)benzoate (CID 7253890) is (6-methyl-3-methylsulfanyl-5-oxo-1,2,4-triazin-4-yl)methyl 4-(trifluoromethyl)benzoate.
What is the SMILES notation for (6-methyl-3-methylsulfanyl-5-oxo-1,2,4-triazin-4-yl)methyl 4-(trifluoromethyl)benzoate?
The canonical SMILES for (6-methyl-3-methylsulfanyl-5-oxo-1,2,4-triazin-4-yl)methyl 4-(trifluoromethyl)benzoate is CSc1nnc(C)c(=O)n1COC(=O)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of (6-methyl-3-methylsulfanyl-5-oxo-1,2,4-triazin-4-yl)methyl 4-(trifluoromethyl)benzoate?
The InChIKey is ILWSVZXSUJFTAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12F3N3O3S/c1-8-11(21)20(13(24-2)19-18-8)7-23-12(22)9-3-5-10(6-4-9)14(15,16)17/h3-6H,7H2,1-2H3.
What are the key properties of (6-methyl-3-methylsulfanyl-5-oxo-1,2,4-triazin-4-yl)methyl 4-(trifluoromethyl)benzoate?
(6-methyl-3-methylsulfanyl-5-oxo-1,2,4-triazin-4-yl)methyl 4-(trifluoromethyl)benzoate has a molecular weight of 359.33 g/mol, XLogP of 2.50, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (6-methyl-3-methylsulfanyl-5-oxo-1,2,4-triazin-4-yl)methyl 4-(trifluoromethyl)benzoate is sourced from PubChem (CID 7253890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).