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

C25H21F3N4O2 — CID 164585439

IUPAC3-[4-(3-aminopropyl)phenyl]-5-[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]benzoic acid
SMILESNCCCc1ccc(-c2cc(C(=O)O)cc(-n3cc(-c4ccc(C(F)(F)F)cc4)nn3)c2)cc1
InChIInChI=1S/C25H21F3N4O2/c26-25(27,28)21-9-7-18(8-10-21)23-15-32(31-30-23)22-13-19(12-20(14-22)24(33)34)17-5-3-16(4-6-17)2-1-11-29/h3-10,12-15H,1-2,11,29H2,(H,33,34)
InChIKeyUWFXDVAJDUWINO-UHFFFAOYSA-N
MW466.46 g/mol
LogP5.21
Rot. Bonds7

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

3-[4-(3-aminopropyl)phenyl]-5-[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]benzoic acid (PubChem CID 164585439) has the molecular formula C25H21F3N4O2 and a molecular weight of 466.46 g/mol. Its IUPAC name is 3-[4-(3-aminopropyl)phenyl]-5-[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]benzoic acid.

Molecular Properties

Compound Name3-[4-(3-aminopropyl)phenyl]-5-[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]benzoic acid
PubChem CID164585439
Molecular FormulaC25H21F3N4O2
Molecular Weight466.46 g/mol
Exact Mass466.16
IUPAC Name3-[4-(3-aminopropyl)phenyl]-5-[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]benzoic acid
SMILESNCCCc1ccc(-c2cc(C(=O)O)cc(-n3cc(-c4ccc(C(F)(F)F)cc4)nn3)c2)cc1
InChIInChI=1S/C25H21F3N4O2/c26-25(27,28)21-9-7-18(8-10-21)23-15-32(31-30-23)22-13-19(12-20(14-22)24(33)34)17-5-3-16(4-6-17)2-1-11-29/h3-10,12-15H,1-2,11,29H2,(H,33,34)
InChIKeyUWFXDVAJDUWINO-UHFFFAOYSA-N
XLogP5.21
TPSA94.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.46
LogP ≤ 55.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(3-aminopropyl)phenyl]-5-[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]benzoic acid?
The IUPAC name of 3-[4-(3-aminopropyl)phenyl]-5-[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]benzoic acid (CID 164585439) is 3-[4-(3-aminopropyl)phenyl]-5-[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]benzoic acid.
What is the SMILES notation for 3-[4-(3-aminopropyl)phenyl]-5-[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]benzoic acid?
The canonical SMILES for 3-[4-(3-aminopropyl)phenyl]-5-[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]benzoic acid is NCCCc1ccc(-c2cc(C(=O)O)cc(-n3cc(-c4ccc(C(F)(F)F)cc4)nn3)c2)cc1.
What is the InChIKey of 3-[4-(3-aminopropyl)phenyl]-5-[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]benzoic acid?
The InChIKey is UWFXDVAJDUWINO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21F3N4O2/c26-25(27,28)21-9-7-18(8-10-21)23-15-32(31-30-23)22-13-19(12-20(14-22)24(33)34)17-5-3-16(4-6-17)2-1-11-29/h3-10,12-15H,1-2,11,29H2,(H,33,34).
What are the key properties of 3-[4-(3-aminopropyl)phenyl]-5-[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]benzoic acid?
3-[4-(3-aminopropyl)phenyl]-5-[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]benzoic acid has a molecular weight of 466.46 g/mol, XLogP of 5.21, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(3-aminopropyl)phenyl]-5-[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]benzoic acid is sourced from PubChem (CID 164585439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).