methyl 2-acetamido-5-(1,2,4-triazol-4-yl)-4-(trifluoromethyl)benzoate;methyl 2-amino-5-(1,2,4-triazol-4-yl)-4-(trifluoromethyl)benzoate

C24H20F6N8O5 — CID 158073078

IUPACmethyl 2-acetamido-5-(1,2,4-triazol-4-yl)-4-(trifluoromethyl)benzoate;methyl 2-amino-5-(1,2,4-triazol-4-yl)-4-(trifluoromethyl)benzoate
SMILESCOC(=O)c1cc(-n2cnnc2)c(C(F)(F)F)cc1N.COC(=O)c1cc(-n2cnnc2)c(C(F)(F)F)cc1NC(C)=O
InChIInChI=1S/C13H11F3N4O3.C11H9F3N4O2/c1-7(21)19-10-4-9(13(14,15)16)11(20-5-17-18-6-20)3-8(10)12(22)23-2;1-20-10(19)6-2-9(18-4-16-17-5-18)7(3-8(6)15)11(12,13)14/h3-6H,1-2H3,(H,19,21);2-5H,15H2,1H3
InChIKeyFMATYIQTLDSRAC-UHFFFAOYSA-N
MW614.46 g/mol
LogP3.69
Rot. Bonds5

About methyl 2-acetamido-5-(1,2,4-triazol-4-yl)-4-(trifluoromethyl)benzoate;methyl 2-amino-5-(1,2,4-triazol-4-yl)-4-(trifluoromethyl)benzoate

methyl 2-acetamido-5-(1,2,4-triazol-4-yl)-4-(trifluoromethyl)benzoate;methyl 2-amino-5-(1,2,4-triazol-4-yl)-4-(trifluoromethyl)benzoate (PubChem CID 158073078) has the molecular formula C24H20F6N8O5 and a molecular weight of 614.46 g/mol. Its IUPAC name is methyl 2-acetamido-5-(1,2,4-triazol-4-yl)-4-(trifluoromethyl)benzoate;methyl 2-amino-5-(1,2,4-triazol-4-yl)-4-(trifluoromethyl)benzoate.

Molecular Properties

Compound Namemethyl 2-acetamido-5-(1,2,4-triazol-4-yl)-4-(trifluoromethyl)benzoate;methyl 2-amino-5-(1,2,4-triazol-4-yl)-4-(trifluoromethyl)benzoate
PubChem CID158073078
Molecular FormulaC24H20F6N8O5
Molecular Weight614.46 g/mol
Exact Mass614.15
IUPAC Namemethyl 2-acetamido-5-(1,2,4-triazol-4-yl)-4-(trifluoromethyl)benzoate;methyl 2-amino-5-(1,2,4-triazol-4-yl)-4-(trifluoromethyl)benzoate
SMILESCOC(=O)c1cc(-n2cnnc2)c(C(F)(F)F)cc1N.COC(=O)c1cc(-n2cnnc2)c(C(F)(F)F)cc1NC(C)=O
InChIInChI=1S/C13H11F3N4O3.C11H9F3N4O2/c1-7(21)19-10-4-9(13(14,15)16)11(20-5-17-18-6-20)3-8(10)12(22)23-2;1-20-10(19)6-2-9(18-4-16-17-5-18)7(3-8(6)15)11(12,13)14/h3-6H,1-2H3,(H,19,21);2-5H,15H2,1H3
InChIKeyFMATYIQTLDSRAC-UHFFFAOYSA-N
XLogP3.69
TPSA169.14 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.46
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze methyl 2-acetamido-5-(1,2,4-triazol-4-yl)-4-(trifluoromethyl)benzoate;methyl 2-amino-5-(1,2,4-triazol-4-yl)-4-(trifluoromethyl)benzoate with MolForge

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Related Compounds

methyl 2-acetamido-5-propanoyl-4-(trifluoromethyl)benzoate
CID 59164507
methyl 2-acetamido-5-acetyl-4-(trifluoromethyl)benzoate;methyl 2-acetamido-5-iodo-4-(trifluoromethyl)benzoate;methyl 5-acetyl-2-amino-4-(trifluoromethyl)benzoate;methyl 2-amino-5-iodo-4-(trifluoromethyl)benzoate;2-methyloxolane
CID 157424305
methyl 2-acetamido-4-(5-fluoro-2-pyridinyl)-5-(trifluoromethyl)benzoate
CID 164542000
methyl 4-amino-5-methoxy-2-(trifluoromethyl)benzoate
CID 67254453
methyl 2-acetamido-5-[(E)-N-(ethoxycarbonylamino)-C-methylcarbonimidoyl]-4-(trifluoromethyl)benzoate
CID 87381917
methyl 2-amino-5-(4-aminophenyl)-4-(trifluoromethyl)benzoate
CID 67976976
methyl 2-amino-5-thiomorpholin-4-yl-4-(trifluoromethyl)benzoate;methyl 2-isocyanato-5-thiomorpholin-4-yl-4-(trifluoromethyl)benzoate
CID 160781028
(4-chlorophenyl) carbonochloridate;methyl 2-amino-5-(1-methylpyrrol-2-yl)-4-(trifluoromethyl)benzoate;methyl 2-[(4-chlorophenoxy)carbonylamino]-5-(1-methylpyrrol-2-yl)-4-(trifluoromethyl)benzoate
CID 159735676
methyl 2-acetamido-5-[2-(ethoxycarbonylhydrazinylidene)ethyl]-4-(trifluoromethyl)benzoate
CID 69119857
methyl 2-amino-5-ethynyl-4-(trifluoromethyl)benzoate;methyl 2-amino-4-(trifluoromethyl)-5-(2-trimethylsilylethynyl)benzoate
CID 159666881
methyl 2-amino-5-(4-cyanophenyl)-4-(trifluoromethyl)benzoate
CID 11965699
methyl 4,5-dimethoxy-2-(trifluoromethyl)benzoate
CID 171032673

Frequently Asked Questions

What is the IUPAC name of methyl 2-acetamido-5-(1,2,4-triazol-4-yl)-4-(trifluoromethyl)benzoate;methyl 2-amino-5-(1,2,4-triazol-4-yl)-4-(trifluoromethyl)benzoate?
The IUPAC name of methyl 2-acetamido-5-(1,2,4-triazol-4-yl)-4-(trifluoromethyl)benzoate;methyl 2-amino-5-(1,2,4-triazol-4-yl)-4-(trifluoromethyl)benzoate (CID 158073078) is methyl 2-acetamido-5-(1,2,4-triazol-4-yl)-4-(trifluoromethyl)benzoate;methyl 2-amino-5-(1,2,4-triazol-4-yl)-4-(trifluoromethyl)benzoate.
What is the SMILES notation for methyl 2-acetamido-5-(1,2,4-triazol-4-yl)-4-(trifluoromethyl)benzoate;methyl 2-amino-5-(1,2,4-triazol-4-yl)-4-(trifluoromethyl)benzoate?
The canonical SMILES for methyl 2-acetamido-5-(1,2,4-triazol-4-yl)-4-(trifluoromethyl)benzoate;methyl 2-amino-5-(1,2,4-triazol-4-yl)-4-(trifluoromethyl)benzoate is COC(=O)c1cc(-n2cnnc2)c(C(F)(F)F)cc1N.COC(=O)c1cc(-n2cnnc2)c(C(F)(F)F)cc1NC(C)=O.
What is the InChIKey of methyl 2-acetamido-5-(1,2,4-triazol-4-yl)-4-(trifluoromethyl)benzoate;methyl 2-amino-5-(1,2,4-triazol-4-yl)-4-(trifluoromethyl)benzoate?
The InChIKey is FMATYIQTLDSRAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11F3N4O3.C11H9F3N4O2/c1-7(21)19-10-4-9(13(14,15)16)11(20-5-17-18-6-20)3-8(10)12(22)23-2;1-20-10(19)6-2-9(18-4-16-17-5-18)7(3-8(6)15)11(12,13)14/h3-6H,1-2H3,(H,19,21);2-5H,15H2,1H3.
What are the key properties of methyl 2-acetamido-5-(1,2,4-triazol-4-yl)-4-(trifluoromethyl)benzoate;methyl 2-amino-5-(1,2,4-triazol-4-yl)-4-(trifluoromethyl)benzoate?
methyl 2-acetamido-5-(1,2,4-triazol-4-yl)-4-(trifluoromethyl)benzoate;methyl 2-amino-5-(1,2,4-triazol-4-yl)-4-(trifluoromethyl)benzoate has a molecular weight of 614.46 g/mol, XLogP of 3.69, 5 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-acetamido-5-(1,2,4-triazol-4-yl)-4-(trifluoromethyl)benzoate;methyl 2-amino-5-(1,2,4-triazol-4-yl)-4-(trifluoromethyl)benzoate is sourced from PubChem (CID 158073078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).