ethyl 4-methyl-6-(4-nitrophenyl)-1-[4-(trifluoromethyl)phenyl]-6,7-dihydrobenzotriazole-5-carboxylate

C23H19F3N4O4 — CID 102436223

IUPACethyl 4-methyl-6-(4-nitrophenyl)-1-[4-(trifluoromethyl)phenyl]-6,7-dihydrobenzotriazole-5-carboxylate
SMILESCCOC(=O)C1=C(C)c2nnn(-c3ccc(C(F)(F)F)cc3)c2CC1c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C23H19F3N4O4/c1-3-34-22(31)20-13(2)21-19(12-18(20)14-4-8-17(9-5-14)30(32)33)29(28-27-21)16-10-6-15(7-11-16)23(24,25)26/h4-11,18H,3,12H2,1-2H3
InChIKeyVUZGJGBYEYHNEC-UHFFFAOYSA-N
MW472.42 g/mol
LogP4.87
Rot. Bonds5

About ethyl 4-methyl-6-(4-nitrophenyl)-1-[4-(trifluoromethyl)phenyl]-6,7-dihydrobenzotriazole-5-carboxylate

ethyl 4-methyl-6-(4-nitrophenyl)-1-[4-(trifluoromethyl)phenyl]-6,7-dihydrobenzotriazole-5-carboxylate (PubChem CID 102436223) has the molecular formula C23H19F3N4O4 and a molecular weight of 472.42 g/mol. Its IUPAC name is ethyl 4-methyl-6-(4-nitrophenyl)-1-[4-(trifluoromethyl)phenyl]-6,7-dihydrobenzotriazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-methyl-6-(4-nitrophenyl)-1-[4-(trifluoromethyl)phenyl]-6,7-dihydrobenzotriazole-5-carboxylate
PubChem CID102436223
Molecular FormulaC23H19F3N4O4
Molecular Weight472.42 g/mol
Exact Mass472.14
IUPAC Nameethyl 4-methyl-6-(4-nitrophenyl)-1-[4-(trifluoromethyl)phenyl]-6,7-dihydrobenzotriazole-5-carboxylate
SMILESCCOC(=O)C1=C(C)c2nnn(-c3ccc(C(F)(F)F)cc3)c2CC1c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C23H19F3N4O4/c1-3-34-22(31)20-13(2)21-19(12-18(20)14-4-8-17(9-5-14)30(32)33)29(28-27-21)16-10-6-15(7-11-16)23(24,25)26/h4-11,18H,3,12H2,1-2H3
InChIKeyVUZGJGBYEYHNEC-UHFFFAOYSA-N
XLogP4.87
TPSA100.15 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.42
LogP ≤ 54.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 4-methyl-1-[4-(trifluoromethyl)phenyl]-6,7-dihydrobenzotriazole-5-carboxylate
CID 102436220
ethyl 1-(4-nitrophenyl)-5-(trifluoromethyl)pyrazole-4-carboxylate
CID 2737215
methyl 4-methyl-1-[4-(trifluoromethyl)phenyl]-6,7-dihydrobenzotriazole-5-carboxylate
CID 102436225
ethyl 5-(diethoxymethyl)-1-(4-nitrophenyl)triazole-4-carboxylate
CID 134818008
ethyl (4S,9S)-5,5,6-trimethyl-9-(4-nitrophenyl)-2-(trifluoromethyl)-1,10-diazatricyclo[5.2.1.04,10]deca-2,6-diene-3-carboxylate
CID 11201435
ethyl 5-methyl-1-(4-nitrophenyl)pyrazole-4-carboxylate
CID 2741473
2,6-dimethyl-5-nitro-4-[4-(trifluoromethyl)phenyl]-3,4-dihydropyridine
CID 57256067
3-O-propan-2-yl 5-O-[2-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl] 2,6-dimethyl-4-(4-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate
CID 54079835
1-(4-nitrophenyl)-2-[4-(trifluoromethyl)phenyl]aziridine
CID 89119970
ethyl 3,4-dimethyl-2-oxo-6-[4-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxylate
CID 5205923
ethyl 5-amino-1-(4-tert-butylphenyl)triazole-4-carboxylate
CID 82198156
ethyl 5-(trifluoromethyl)-1-[4-(trifluoromethyl)phenyl]pyrazole-4-carboxylate
CID 54547036

Frequently Asked Questions

What is the IUPAC name of ethyl 4-methyl-6-(4-nitrophenyl)-1-[4-(trifluoromethyl)phenyl]-6,7-dihydrobenzotriazole-5-carboxylate?
The IUPAC name of ethyl 4-methyl-6-(4-nitrophenyl)-1-[4-(trifluoromethyl)phenyl]-6,7-dihydrobenzotriazole-5-carboxylate (CID 102436223) is ethyl 4-methyl-6-(4-nitrophenyl)-1-[4-(trifluoromethyl)phenyl]-6,7-dihydrobenzotriazole-5-carboxylate.
What is the SMILES notation for ethyl 4-methyl-6-(4-nitrophenyl)-1-[4-(trifluoromethyl)phenyl]-6,7-dihydrobenzotriazole-5-carboxylate?
The canonical SMILES for ethyl 4-methyl-6-(4-nitrophenyl)-1-[4-(trifluoromethyl)phenyl]-6,7-dihydrobenzotriazole-5-carboxylate is CCOC(=O)C1=C(C)c2nnn(-c3ccc(C(F)(F)F)cc3)c2CC1c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of ethyl 4-methyl-6-(4-nitrophenyl)-1-[4-(trifluoromethyl)phenyl]-6,7-dihydrobenzotriazole-5-carboxylate?
The InChIKey is VUZGJGBYEYHNEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19F3N4O4/c1-3-34-22(31)20-13(2)21-19(12-18(20)14-4-8-17(9-5-14)30(32)33)29(28-27-21)16-10-6-15(7-11-16)23(24,25)26/h4-11,18H,3,12H2,1-2H3.
What are the key properties of ethyl 4-methyl-6-(4-nitrophenyl)-1-[4-(trifluoromethyl)phenyl]-6,7-dihydrobenzotriazole-5-carboxylate?
ethyl 4-methyl-6-(4-nitrophenyl)-1-[4-(trifluoromethyl)phenyl]-6,7-dihydrobenzotriazole-5-carboxylate has a molecular weight of 472.42 g/mol, XLogP of 4.87, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-methyl-6-(4-nitrophenyl)-1-[4-(trifluoromethyl)phenyl]-6,7-dihydrobenzotriazole-5-carboxylate is sourced from PubChem (CID 102436223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).