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

C24H16F3N4O3- — CID 172637971

IUPAC3-[4-(methylcarbamoyl)phenyl]-5-[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]benzoate
SMILESCNC(=O)c1ccc(-c2cc(C(=O)[O-])cc(-n3cc(-c4ccc(C(F)(F)F)cc4)nn3)c2)cc1
InChIInChI=1S/C24H17F3N4O3/c1-28-22(32)16-4-2-14(3-5-16)17-10-18(23(33)34)12-20(11-17)31-13-21(29-30-31)15-6-8-19(9-7-15)24(25,26)27/h2-13H,1H3,(H,28,32)(H,33,34)/p-1
InChIKeyFZTJQUUSZYVJFU-UHFFFAOYSA-M
MW465.41 g/mol
LogP3.34
Rot. Bonds5

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

3-[4-(methylcarbamoyl)phenyl]-5-[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]benzoate (PubChem CID 172637971) has the molecular formula C24H16F3N4O3- and a molecular weight of 465.41 g/mol. Its IUPAC name is 3-[4-(methylcarbamoyl)phenyl]-5-[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]benzoate.

Molecular Properties

Compound Name3-[4-(methylcarbamoyl)phenyl]-5-[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]benzoate
PubChem CID172637971
Molecular FormulaC24H16F3N4O3-
Molecular Weight465.41 g/mol
Exact Mass465.12
IUPAC Name3-[4-(methylcarbamoyl)phenyl]-5-[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]benzoate
SMILESCNC(=O)c1ccc(-c2cc(C(=O)[O-])cc(-n3cc(-c4ccc(C(F)(F)F)cc4)nn3)c2)cc1
InChIInChI=1S/C24H17F3N4O3/c1-28-22(32)16-4-2-14(3-5-16)17-10-18(23(33)34)12-20(11-17)31-13-21(29-30-31)15-6-8-19(9-7-15)24(25,26)27/h2-13H,1H3,(H,28,32)(H,33,34)/p-1
InChIKeyFZTJQUUSZYVJFU-UHFFFAOYSA-M
XLogP3.34
TPSA99.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.41
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-(4-carbamoylphenyl)-5-[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]benzoic acid
CID 134611896
methyl 3-phenyl-5-[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]benzoate
CID 175948854
methyl 3-(4-piperazin-4-id-1-ylphenyl)-5-[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]benzoate
CID 153334855
methyl 3-[4-(4-hydroxybutyl)phenyl]-5-[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]benzoate
CID 164585611
methyl 3-(4-carbamoylphenyl)-5-[1-[4-(trifluoromethyl)phenyl]triazol-4-yl]benzoate
CID 139392155
3-[4-(piperidine-4-carbonylamino)phenyl]-5-[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]benzoic acid
CID 164585437
3-[4-(2-azabicyclo[3.1.1]heptan-5-yl)phenyl]-5-[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]benzoic acid
CID 139392325
3-phenyl-5-[1-[4-(trifluoromethyl)phenyl]triazol-4-yl]benzoic acid
CID 175917729
3-[4-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutyl]phenyl]-5-[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]benzoic acid
CID 164585375
methyl 3-[4-(2-azabicyclo[2.2.2]octan-5-yl)phenyl]-5-[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]benzoate
CID 139406903
3-[4-(7,7-difluoro-3-azabicyclo[4.1.0]heptan-6-yl)phenyl]-5-[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]benzoic acid
CID 139392366
methyl 3-[4-(2-benzyl-2-azabicyclo[3.1.1]heptan-5-yl)phenyl]-5-[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]benzoate
CID 139406815

Frequently Asked Questions

What is the IUPAC name of 3-[4-(methylcarbamoyl)phenyl]-5-[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]benzoate?
The IUPAC name of 3-[4-(methylcarbamoyl)phenyl]-5-[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]benzoate (CID 172637971) is 3-[4-(methylcarbamoyl)phenyl]-5-[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]benzoate.
What is the SMILES notation for 3-[4-(methylcarbamoyl)phenyl]-5-[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]benzoate?
The canonical SMILES for 3-[4-(methylcarbamoyl)phenyl]-5-[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]benzoate is CNC(=O)c1ccc(-c2cc(C(=O)[O-])cc(-n3cc(-c4ccc(C(F)(F)F)cc4)nn3)c2)cc1.
What is the InChIKey of 3-[4-(methylcarbamoyl)phenyl]-5-[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]benzoate?
The InChIKey is FZTJQUUSZYVJFU-UHFFFAOYSA-M. The full InChI is InChI=1S/C24H17F3N4O3/c1-28-22(32)16-4-2-14(3-5-16)17-10-18(23(33)34)12-20(11-17)31-13-21(29-30-31)15-6-8-19(9-7-15)24(25,26)27/h2-13H,1H3,(H,28,32)(H,33,34)/p-1.
What are the key properties of 3-[4-(methylcarbamoyl)phenyl]-5-[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]benzoate?
3-[4-(methylcarbamoyl)phenyl]-5-[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]benzoate has a molecular weight of 465.41 g/mol, XLogP of 3.34, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(methylcarbamoyl)phenyl]-5-[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]benzoate is sourced from PubChem (CID 172637971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).