3-(4-acetamidophenyl)-5-[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]benzoic acid

C24H17F3N4O3 — CID 164585400

IUPAC3-(4-acetamidophenyl)-5-[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]benzoic acid
SMILESCC(=O)Nc1ccc(-c2cc(C(=O)O)cc(-n3cc(-c4ccc(C(F)(F)F)cc4)nn3)c2)cc1
InChIInChI=1S/C24H17F3N4O3/c1-14(32)28-20-8-4-15(5-9-20)17-10-18(23(33)34)12-21(11-17)31-13-22(29-30-31)16-2-6-19(7-3-16)24(25,26)27/h2-13H,1H3,(H,28,32)(H,33,34)
InChIKeyYNFJQNUAUXQRRY-UHFFFAOYSA-N
MW466.42 g/mol
LogP5.28
Rot. Bonds5

About 3-(4-acetamidophenyl)-5-[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]benzoic acid

3-(4-acetamidophenyl)-5-[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]benzoic acid (PubChem CID 164585400) has the molecular formula C24H17F3N4O3 and a molecular weight of 466.42 g/mol. Its IUPAC name is 3-(4-acetamidophenyl)-5-[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]benzoic acid.

Molecular Properties

Compound Name3-(4-acetamidophenyl)-5-[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]benzoic acid
PubChem CID164585400
Molecular FormulaC24H17F3N4O3
Molecular Weight466.42 g/mol
Exact Mass466.13
IUPAC Name3-(4-acetamidophenyl)-5-[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]benzoic acid
SMILESCC(=O)Nc1ccc(-c2cc(C(=O)O)cc(-n3cc(-c4ccc(C(F)(F)F)cc4)nn3)c2)cc1
InChIInChI=1S/C24H17F3N4O3/c1-14(32)28-20-8-4-15(5-9-20)17-10-18(23(33)34)12-21(11-17)31-13-22(29-30-31)16-2-6-19(7-3-16)24(25,26)27/h2-13H,1H3,(H,28,32)(H,33,34)
InChIKeyYNFJQNUAUXQRRY-UHFFFAOYSA-N
XLogP5.28
TPSA97.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.42
LogP ≤ 55.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-{5-[(3-aminopropyl)carbamoyl]thiophen-2-yl}-5-{4-[4-(trifluoromethyl)phenyl]-1H-1,2,3-triazol-1-yl}benzoic acid
CID 134611895
4'-carbamoyl-5-{4-[4-(trifluoromethyl)phenyl]-1H-1,2,3-triazol-1-yl}-[1,1'-biphenyl]-3-carboxylic acid
CID 134611896
4-[2-[7-(4-Pyridin-3-yltriazol-1-yl)heptylcarbamoyl]phenyl]benzoic acid
CID 86305819
2-[2-[7-(4-Pyridin-3-yltriazol-1-yl)heptylcarbamoyl]phenyl]benzoic acid
CID 86305917
5-[4-[3,5-bis(trifluoromethyl)phenyl]triazol-1-yl]-2-hydroxy-N-[3-(trifluoromethyl)phenyl]benzamide
CID 118710418
4'-(Piperidin-4-yl)-5-(4-(4-(trifluoromethyl)phenyl)-1h-1,2,3-triazol-1-yl)-[1,1'-biphenyl]-3-carboxylic acid
CID 132280527
3-[4-(3,4-Difluorophenyl)triazol-1-yl]-5-(4-piperidin-4-ylphenyl)benzoic acid
CID 135356790
3-[4-(4-Tert-butylphenyl)triazol-1-yl]-5-(4-piperidin-4-ylphenyl)benzoic acid
CID 135356798
3-(4-Piperidin-4-ylphenyl)-5-[4-(4-propan-2-ylphenyl)triazol-1-yl]benzoic acid
CID 135356879
3-(4-Piperidin-4-ylphenyl)-5-[4-(4-propylphenyl)triazol-1-yl]benzoic acid
CID 135356919
3-[4-(4-Methylphenyl)triazol-1-yl]-5-(4-piperidin-4-ylphenyl)benzoic acid
CID 135356965
3-[4-(4-Bromophenyl)triazol-1-yl]-5-(4-piperidin-4-ylphenyl)benzoic acid
CID 135357071

Frequently Asked Questions

What is the IUPAC name of 3-(4-acetamidophenyl)-5-[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]benzoic acid?
The IUPAC name of 3-(4-acetamidophenyl)-5-[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]benzoic acid (CID 164585400) is 3-(4-acetamidophenyl)-5-[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]benzoic acid.
What is the SMILES notation for 3-(4-acetamidophenyl)-5-[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]benzoic acid?
The canonical SMILES for 3-(4-acetamidophenyl)-5-[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]benzoic acid is CC(=O)Nc1ccc(-c2cc(C(=O)O)cc(-n3cc(-c4ccc(C(F)(F)F)cc4)nn3)c2)cc1.
What is the InChIKey of 3-(4-acetamidophenyl)-5-[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]benzoic acid?
The InChIKey is YNFJQNUAUXQRRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17F3N4O3/c1-14(32)28-20-8-4-15(5-9-20)17-10-18(23(33)34)12-21(11-17)31-13-22(29-30-31)16-2-6-19(7-3-16)24(25,26)27/h2-13H,1H3,(H,28,32)(H,33,34).
What are the key properties of 3-(4-acetamidophenyl)-5-[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]benzoic acid?
3-(4-acetamidophenyl)-5-[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]benzoic acid has a molecular weight of 466.42 g/mol, XLogP of 5.28, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-acetamidophenyl)-5-[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]benzoic acid is sourced from PubChem (CID 164585400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).