4-(difluoromethyl)-2-[2-fluoro-5-methoxy-4-(2-trimethylsilylethynyl)phenyl]-5-methyl-1,2,4-triazol-3-one

C16H18F3N3O2Si — CID 21265581

IUPAC4-(difluoromethyl)-2-[2-fluoro-5-methoxy-4-(2-trimethylsilylethynyl)phenyl]-5-methyl-1,2,4-triazol-3-one
SMILESCOc1cc(-n2nc(C)n(C(F)F)c2=O)c(F)cc1C#C[Si](C)(C)C
InChIInChI=1S/C16H18F3N3O2Si/c1-10-20-22(16(23)21(10)15(18)19)13-9-14(24-2)11(8-12(13)17)6-7-25(3,4)5/h8-9,15H,1-5H3
InChIKeySIMOJXBNIDSIMT-UHFFFAOYSA-N
MW369.42 g/mol
LogP3.11
Rot. Bonds3

About 4-(difluoromethyl)-2-[2-fluoro-5-methoxy-4-(2-trimethylsilylethynyl)phenyl]-5-methyl-1,2,4-triazol-3-one

4-(difluoromethyl)-2-[2-fluoro-5-methoxy-4-(2-trimethylsilylethynyl)phenyl]-5-methyl-1,2,4-triazol-3-one (PubChem CID 21265581) has the molecular formula C16H18F3N3O2Si and a molecular weight of 369.42 g/mol. Its IUPAC name is 4-(difluoromethyl)-2-[2-fluoro-5-methoxy-4-(2-trimethylsilylethynyl)phenyl]-5-methyl-1,2,4-triazol-3-one.

Molecular Properties

Compound Name4-(difluoromethyl)-2-[2-fluoro-5-methoxy-4-(2-trimethylsilylethynyl)phenyl]-5-methyl-1,2,4-triazol-3-one
PubChem CID21265581
Molecular FormulaC16H18F3N3O2Si
Molecular Weight369.42 g/mol
Exact Mass369.11
IUPAC Name4-(difluoromethyl)-2-[2-fluoro-5-methoxy-4-(2-trimethylsilylethynyl)phenyl]-5-methyl-1,2,4-triazol-3-one
SMILESCOc1cc(-n2nc(C)n(C(F)F)c2=O)c(F)cc1C#C[Si](C)(C)C
InChIInChI=1S/C16H18F3N3O2Si/c1-10-20-22(16(23)21(10)15(18)19)13-9-14(24-2)11(8-12(13)17)6-7-25(3,4)5/h8-9,15H,1-5H3
InChIKeySIMOJXBNIDSIMT-UHFFFAOYSA-N
XLogP3.11
TPSA49.05 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.42
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-(difluoromethyl)-2-[2-fluoro-5-methoxy-4-(2-trimethylsilylethynyl)phenyl]-5-methyl-1,2,4-triazol-3-one with MolForge

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Launch Full Analysis

Related Compounds

[2-Cyano-5-[3-(difluoromethyl)-4-methyl-5-oxo-1,2,4-triazol-1-yl]-4-fluorophenyl] ethyl carbonate
CID 15790129
5-Fluoro-2-methoxy-4-(4-methoxy-3-methyl-5-oxo-1,2,4-triazol-1-yl)benzonitrile
CID 18948339
5-Fluoro-4-(3-fluoro-4-methyl-5-oxo-1,2,4-triazol-1-yl)-2-methoxybenzenecarbothioamide
CID 20713553
5-Fluoro-4-(3-fluoro-4-methyl-5-oxo-1,2,4-triazol-1-yl)-2-methoxybenzonitrile
CID 20713554
2-But-3-yn-2-yloxy-5-fluoro-4-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]benzonitrile
CID 20798654
1-[2-Fluoro-5-methoxy-4-(2-trimethylsilylethynyl)phenyl]-4-(3-fluoropropyl)tetrazol-5-one
CID 21265525
2-[2-Fluoro-5-methoxy-4-(2-trimethylsilylethynyl)phenyl]-4-methyl-1,2,4-triazine-3,5-dione
CID 21265530
1-(Difluoromethyl)-4-[2-fluoro-5-methoxy-4-(2-trimethylsilylethynyl)phenyl]tetrazol-5-one
CID 21265635
3-[2-Fluoro-5-methoxy-4-(2-trimethylsilylethynyl)phenyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione
CID 21265638
4-difluoromethyl-4,5-dihydro-1-(4-methyl-3-methoxyphenyl)-3-methyl-1,2,4-triazol-5(1H)-one
CID 21274224
4-[3-(Difluoromethyl)-4-methyl-5-oxo-1,2,4-triazol-1-yl]-5-fluoro-2-methoxybenzonitrile
CID 21959979
4-(4-Amino-3-methyl-5-oxo-1,2,4-triazol-1-yl)-5-fluoro-2-methoxybenzonitrile
CID 22078107

Frequently Asked Questions

What is the IUPAC name of 4-(difluoromethyl)-2-[2-fluoro-5-methoxy-4-(2-trimethylsilylethynyl)phenyl]-5-methyl-1,2,4-triazol-3-one?
The IUPAC name of 4-(difluoromethyl)-2-[2-fluoro-5-methoxy-4-(2-trimethylsilylethynyl)phenyl]-5-methyl-1,2,4-triazol-3-one (CID 21265581) is 4-(difluoromethyl)-2-[2-fluoro-5-methoxy-4-(2-trimethylsilylethynyl)phenyl]-5-methyl-1,2,4-triazol-3-one.
What is the SMILES notation for 4-(difluoromethyl)-2-[2-fluoro-5-methoxy-4-(2-trimethylsilylethynyl)phenyl]-5-methyl-1,2,4-triazol-3-one?
The canonical SMILES for 4-(difluoromethyl)-2-[2-fluoro-5-methoxy-4-(2-trimethylsilylethynyl)phenyl]-5-methyl-1,2,4-triazol-3-one is COc1cc(-n2nc(C)n(C(F)F)c2=O)c(F)cc1C#C[Si](C)(C)C.
What is the InChIKey of 4-(difluoromethyl)-2-[2-fluoro-5-methoxy-4-(2-trimethylsilylethynyl)phenyl]-5-methyl-1,2,4-triazol-3-one?
The InChIKey is SIMOJXBNIDSIMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18F3N3O2Si/c1-10-20-22(16(23)21(10)15(18)19)13-9-14(24-2)11(8-12(13)17)6-7-25(3,4)5/h8-9,15H,1-5H3.
What are the key properties of 4-(difluoromethyl)-2-[2-fluoro-5-methoxy-4-(2-trimethylsilylethynyl)phenyl]-5-methyl-1,2,4-triazol-3-one?
4-(difluoromethyl)-2-[2-fluoro-5-methoxy-4-(2-trimethylsilylethynyl)phenyl]-5-methyl-1,2,4-triazol-3-one has a molecular weight of 369.42 g/mol, XLogP of 3.11, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(difluoromethyl)-2-[2-fluoro-5-methoxy-4-(2-trimethylsilylethynyl)phenyl]-5-methyl-1,2,4-triazol-3-one is sourced from PubChem (CID 21265581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).