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

C16H18F2N4O2S — CID 2323766

IUPAC6-tert-butyl-4-[[2-(difluoromethoxy)phenyl]methylideneamino]-3-methylsulfanyl-1,2,4-triazin-5-one
SMILESCSc1nnc(C(C)(C)C)c(=O)n1N=Cc1ccccc1OC(F)F
InChIInChI=1S/C16H18F2N4O2S/c1-16(2,3)12-13(23)22(15(25-4)21-20-12)19-9-10-7-5-6-8-11(10)24-14(17)18/h5-9,14H,1-4H3
InChIKeyIJGJSXZUEPWPJM-UHFFFAOYSA-N
MW368.41 g/mol
LogP3.14
Rot. Bonds5

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

6-tert-butyl-4-[[2-(difluoromethoxy)phenyl]methylideneamino]-3-methylsulfanyl-1,2,4-triazin-5-one (PubChem CID 2323766) has the molecular formula C16H18F2N4O2S and a molecular weight of 368.41 g/mol. Its IUPAC name is 6-tert-butyl-4-[[2-(difluoromethoxy)phenyl]methylideneamino]-3-methylsulfanyl-1,2,4-triazin-5-one.

Molecular Properties

Compound Name6-tert-butyl-4-[[2-(difluoromethoxy)phenyl]methylideneamino]-3-methylsulfanyl-1,2,4-triazin-5-one
PubChem CID2323766
Molecular FormulaC16H18F2N4O2S
Molecular Weight368.41 g/mol
Exact Mass368.11
IUPAC Name6-tert-butyl-4-[[2-(difluoromethoxy)phenyl]methylideneamino]-3-methylsulfanyl-1,2,4-triazin-5-one
SMILESCSc1nnc(C(C)(C)C)c(=O)n1N=Cc1ccccc1OC(F)F
InChIInChI=1S/C16H18F2N4O2S/c1-16(2,3)12-13(23)22(15(25-4)21-20-12)19-9-10-7-5-6-8-11(10)24-14(17)18/h5-9,14H,1-4H3
InChIKeyIJGJSXZUEPWPJM-UHFFFAOYSA-N
XLogP3.14
TPSA69.37 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.41
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 6-tert-butyl-4-[[2-(difluoromethoxy)phenyl]methylideneamino]-3-methylsulfanyl-1,2,4-triazin-5-one 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-tert-butyl-4-[[2-(difluoromethoxy)phenyl]methylideneamino]-3-methylsulfanyl-1,2,4-triazin-5-one?
The IUPAC name of 6-tert-butyl-4-[[2-(difluoromethoxy)phenyl]methylideneamino]-3-methylsulfanyl-1,2,4-triazin-5-one (CID 2323766) is 6-tert-butyl-4-[[2-(difluoromethoxy)phenyl]methylideneamino]-3-methylsulfanyl-1,2,4-triazin-5-one.
What is the SMILES notation for 6-tert-butyl-4-[[2-(difluoromethoxy)phenyl]methylideneamino]-3-methylsulfanyl-1,2,4-triazin-5-one?
The canonical SMILES for 6-tert-butyl-4-[[2-(difluoromethoxy)phenyl]methylideneamino]-3-methylsulfanyl-1,2,4-triazin-5-one is CSc1nnc(C(C)(C)C)c(=O)n1N=Cc1ccccc1OC(F)F.
What is the InChIKey of 6-tert-butyl-4-[[2-(difluoromethoxy)phenyl]methylideneamino]-3-methylsulfanyl-1,2,4-triazin-5-one?
The InChIKey is IJGJSXZUEPWPJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18F2N4O2S/c1-16(2,3)12-13(23)22(15(25-4)21-20-12)19-9-10-7-5-6-8-11(10)24-14(17)18/h5-9,14H,1-4H3.
What are the key properties of 6-tert-butyl-4-[[2-(difluoromethoxy)phenyl]methylideneamino]-3-methylsulfanyl-1,2,4-triazin-5-one?
6-tert-butyl-4-[[2-(difluoromethoxy)phenyl]methylideneamino]-3-methylsulfanyl-1,2,4-triazin-5-one has a molecular weight of 368.41 g/mol, XLogP of 3.14, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-tert-butyl-4-[[2-(difluoromethoxy)phenyl]methylideneamino]-3-methylsulfanyl-1,2,4-triazin-5-one is sourced from PubChem (CID 2323766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).