4-bromo-2-[[5-[4-(trifluoromethoxy)phenyl]triazol-1-yl]methyl]benzoic acid

C17H11BrF3N3O3 — CID 174857467

IUPAC4-bromo-2-[[5-[4-(trifluoromethoxy)phenyl]triazol-1-yl]methyl]benzoic acid
SMILESO=C(O)c1ccc(Br)cc1Cn1nncc1-c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C17H11BrF3N3O3/c18-12-3-6-14(16(25)26)11(7-12)9-24-15(8-22-23-24)10-1-4-13(5-2-10)27-17(19,20)21/h1-8H,9H2,(H,25,26)
InChIKeyOLCIOGHXROLFRK-UHFFFAOYSA-N
MW442.19 g/mol
LogP4.35
Rot. Bonds5

About 4-bromo-2-[[5-[4-(trifluoromethoxy)phenyl]triazol-1-yl]methyl]benzoic acid

4-bromo-2-[[5-[4-(trifluoromethoxy)phenyl]triazol-1-yl]methyl]benzoic acid (PubChem CID 174857467) has the molecular formula C17H11BrF3N3O3 and a molecular weight of 442.19 g/mol. Its IUPAC name is 4-bromo-2-[[5-[4-(trifluoromethoxy)phenyl]triazol-1-yl]methyl]benzoic acid.

Molecular Properties

Compound Name4-bromo-2-[[5-[4-(trifluoromethoxy)phenyl]triazol-1-yl]methyl]benzoic acid
PubChem CID174857467
Molecular FormulaC17H11BrF3N3O3
Molecular Weight442.19 g/mol
Exact Mass440.99
IUPAC Name4-bromo-2-[[5-[4-(trifluoromethoxy)phenyl]triazol-1-yl]methyl]benzoic acid
SMILESO=C(O)c1ccc(Br)cc1Cn1nncc1-c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C17H11BrF3N3O3/c18-12-3-6-14(16(25)26)11(7-12)9-24-15(8-22-23-24)10-1-4-13(5-2-10)27-17(19,20)21/h1-8H,9H2,(H,25,26)
InChIKeyOLCIOGHXROLFRK-UHFFFAOYSA-N
XLogP4.35
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.19
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-bromo-2-[[5-[4-(trifluoromethoxy)phenyl]triazol-1-yl]methyl]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 4-bromo-2-[5-[4-(trifluoromethoxy)phenyl]triazol-1-yl]benzoate
CID 90461058
1-[4-bromo-2-[5-[4-(trifluoromethoxy)phenyl]triazol-1-yl]phenyl]-4,4-difluoro-2-methylpentane-1,3-dione;1-[4-bromo-2-[5-[4-(trifluoromethoxy)phenyl]triazol-1-yl]phenyl]propan-1-one
CID 158756605
4-bromo-2-(trifluoromethoxy)benzoic acid
CID 16665572
2-hydroxy-4-[4-(trifluoromethoxy)phenyl]benzoic acid
CID 53228258
2-methyl-1-(pyridin-3-ylmethyl)-5-[4-(trifluoromethoxy)phenyl]pyrrole-3-carboxylic acid
CID 56670245
2-chloro-5-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxylic acid
CID 53224310
1-(cyclopropylmethyl)-2-methyl-5-[4-(trifluoromethoxy)phenyl]pyrrole-3-carboxylic acid
CID 154050311
6-chloro-2-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxylic acid
CID 134630822
2-carboxy-4-(trifluoromethoxy)phenolate
CID 54711457
2-methyl-5-(trifluoromethoxy)benzoic acid
CID 58839058
2-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxylic acid
CID 28875531
5-methoxy-2-[4-(trifluoromethoxy)phenyl]benzoic acid
CID 53228264

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-[[5-[4-(trifluoromethoxy)phenyl]triazol-1-yl]methyl]benzoic acid?
The IUPAC name of 4-bromo-2-[[5-[4-(trifluoromethoxy)phenyl]triazol-1-yl]methyl]benzoic acid (CID 174857467) is 4-bromo-2-[[5-[4-(trifluoromethoxy)phenyl]triazol-1-yl]methyl]benzoic acid.
What is the SMILES notation for 4-bromo-2-[[5-[4-(trifluoromethoxy)phenyl]triazol-1-yl]methyl]benzoic acid?
The canonical SMILES for 4-bromo-2-[[5-[4-(trifluoromethoxy)phenyl]triazol-1-yl]methyl]benzoic acid is O=C(O)c1ccc(Br)cc1Cn1nncc1-c1ccc(OC(F)(F)F)cc1.
What is the InChIKey of 4-bromo-2-[[5-[4-(trifluoromethoxy)phenyl]triazol-1-yl]methyl]benzoic acid?
The InChIKey is OLCIOGHXROLFRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11BrF3N3O3/c18-12-3-6-14(16(25)26)11(7-12)9-24-15(8-22-23-24)10-1-4-13(5-2-10)27-17(19,20)21/h1-8H,9H2,(H,25,26).
What are the key properties of 4-bromo-2-[[5-[4-(trifluoromethoxy)phenyl]triazol-1-yl]methyl]benzoic acid?
4-bromo-2-[[5-[4-(trifluoromethoxy)phenyl]triazol-1-yl]methyl]benzoic acid has a molecular weight of 442.19 g/mol, XLogP of 4.35, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-[[5-[4-(trifluoromethoxy)phenyl]triazol-1-yl]methyl]benzoic acid is sourced from PubChem (CID 174857467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).