methyl 3-(4-carbamoylphenyl)-5-[1-[4-(trifluoromethyl)phenyl]triazol-4-yl]benzoate

C24H17F3N4O3 — CID 139392155

IUPACmethyl 3-(4-carbamoylphenyl)-5-[1-[4-(trifluoromethyl)phenyl]triazol-4-yl]benzoate
SMILESCOC(=O)c1cc(-c2ccc(C(N)=O)cc2)cc(-c2cn(-c3ccc(C(F)(F)F)cc3)nn2)c1
InChIInChI=1S/C24H17F3N4O3/c1-34-23(33)18-11-16(14-2-4-15(5-3-14)22(28)32)10-17(12-18)21-13-31(30-29-21)20-8-6-19(7-9-20)24(25,26)27/h2-13H,1H3,(H2,28,32)
InChIKeyXZUJJDIILDGHTH-UHFFFAOYSA-N
MW466.42 g/mol
LogP4.51
Rot. Bonds5

About methyl 3-(4-carbamoylphenyl)-5-[1-[4-(trifluoromethyl)phenyl]triazol-4-yl]benzoate

methyl 3-(4-carbamoylphenyl)-5-[1-[4-(trifluoromethyl)phenyl]triazol-4-yl]benzoate (PubChem CID 139392155) has the molecular formula C24H17F3N4O3 and a molecular weight of 466.42 g/mol. Its IUPAC name is methyl 3-(4-carbamoylphenyl)-5-[1-[4-(trifluoromethyl)phenyl]triazol-4-yl]benzoate.

Molecular Properties

Compound Namemethyl 3-(4-carbamoylphenyl)-5-[1-[4-(trifluoromethyl)phenyl]triazol-4-yl]benzoate
PubChem CID139392155
Molecular FormulaC24H17F3N4O3
Molecular Weight466.42 g/mol
Exact Mass466.13
IUPAC Namemethyl 3-(4-carbamoylphenyl)-5-[1-[4-(trifluoromethyl)phenyl]triazol-4-yl]benzoate
SMILESCOC(=O)c1cc(-c2ccc(C(N)=O)cc2)cc(-c2cn(-c3ccc(C(F)(F)F)cc3)nn2)c1
InChIInChI=1S/C24H17F3N4O3/c1-34-23(33)18-11-16(14-2-4-15(5-3-14)22(28)32)10-17(12-18)21-13-31(30-29-21)20-8-6-19(7-9-20)24(25,26)27/h2-13H,1H3,(H2,28,32)
InChIKeyXZUJJDIILDGHTH-UHFFFAOYSA-N
XLogP4.51
TPSA100.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.42
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 3-(4-carbamoylphenyl)-5-[1-[4-(trifluoromethyl)phenyl]triazol-4-yl]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 methyl 3-(4-carbamoylphenyl)-5-[1-[4-(trifluoromethyl)phenyl]triazol-4-yl]benzoate?
The IUPAC name of methyl 3-(4-carbamoylphenyl)-5-[1-[4-(trifluoromethyl)phenyl]triazol-4-yl]benzoate (CID 139392155) is methyl 3-(4-carbamoylphenyl)-5-[1-[4-(trifluoromethyl)phenyl]triazol-4-yl]benzoate.
What is the SMILES notation for methyl 3-(4-carbamoylphenyl)-5-[1-[4-(trifluoromethyl)phenyl]triazol-4-yl]benzoate?
The canonical SMILES for methyl 3-(4-carbamoylphenyl)-5-[1-[4-(trifluoromethyl)phenyl]triazol-4-yl]benzoate is COC(=O)c1cc(-c2ccc(C(N)=O)cc2)cc(-c2cn(-c3ccc(C(F)(F)F)cc3)nn2)c1.
What is the InChIKey of methyl 3-(4-carbamoylphenyl)-5-[1-[4-(trifluoromethyl)phenyl]triazol-4-yl]benzoate?
The InChIKey is XZUJJDIILDGHTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17F3N4O3/c1-34-23(33)18-11-16(14-2-4-15(5-3-14)22(28)32)10-17(12-18)21-13-31(30-29-21)20-8-6-19(7-9-20)24(25,26)27/h2-13H,1H3,(H2,28,32).
What are the key properties of methyl 3-(4-carbamoylphenyl)-5-[1-[4-(trifluoromethyl)phenyl]triazol-4-yl]benzoate?
methyl 3-(4-carbamoylphenyl)-5-[1-[4-(trifluoromethyl)phenyl]triazol-4-yl]benzoate has a molecular weight of 466.42 g/mol, XLogP of 4.51, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(4-carbamoylphenyl)-5-[1-[4-(trifluoromethyl)phenyl]triazol-4-yl]benzoate is sourced from PubChem (CID 139392155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).