2-[4-[1-(2-bromophenyl)-1-hydroxyethyl]triazol-1-yl]acetic acid

C12H12BrN3O3 — CID 167833659

IUPAC2-[4-[1-(2-bromophenyl)-1-hydroxyethyl]triazol-1-yl]acetic acid
SMILESCC(O)(c1cn(CC(=O)O)nn1)c1ccccc1Br
InChIInChI=1S/C12H12BrN3O3/c1-12(19,8-4-2-3-5-9(8)13)10-6-16(15-14-10)7-11(17)18/h2-6,19H,7H2,1H3,(H,17,18)
InChIKeySLFUEWKPUCOJOL-UHFFFAOYSA-N
MW326.15 g/mol
LogP1.38
Rot. Bonds4

About 2-[4-[1-(2-bromophenyl)-1-hydroxyethyl]triazol-1-yl]acetic acid

2-[4-[1-(2-bromophenyl)-1-hydroxyethyl]triazol-1-yl]acetic acid (PubChem CID 167833659) has the molecular formula C12H12BrN3O3 and a molecular weight of 326.15 g/mol. Its IUPAC name is 2-[4-[1-(2-bromophenyl)-1-hydroxyethyl]triazol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[1-(2-bromophenyl)-1-hydroxyethyl]triazol-1-yl]acetic acid
PubChem CID167833659
Molecular FormulaC12H12BrN3O3
Molecular Weight326.15 g/mol
Exact Mass325.01
IUPAC Name2-[4-[1-(2-bromophenyl)-1-hydroxyethyl]triazol-1-yl]acetic acid
SMILESCC(O)(c1cn(CC(=O)O)nn1)c1ccccc1Br
InChIInChI=1S/C12H12BrN3O3/c1-12(19,8-4-2-3-5-9(8)13)10-6-16(15-14-10)7-11(17)18/h2-6,19H,7H2,1H3,(H,17,18)
InChIKeySLFUEWKPUCOJOL-UHFFFAOYSA-N
XLogP1.38
TPSA88.24 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.15
LogP ≤ 51.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[4-[1-(2-bromophenyl)-1-hydroxyethyl]triazol-1-yl]acetic 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

2-[4-[[(2-tert-butylbenzoyl)amino]methyl]triazol-1-yl]acetic acid
CID 120698533
1-[1-[(4-methoxyphenyl)methyl]triazol-4-yl]-1-phenylethanol
CID 139220303
2-(4-ethyltriazol-1-yl)acetic acid
CID 67477110
2-[4-(2-aminopropan-2-yl)triazol-1-yl]-N-(2-phenylethyl)acetamide
CID 63999159
2-[4-[[(2-bromo-6-fluorobenzoyl)amino]methyl]triazol-1-yl]acetic acid
CID 114558604
N-[1,1-dibromo-2-[1-(2-hydroxyethyl)triazol-4-yl]propan-2-yl]benzamide
CID 162373977
2-[4-[(2-methylsulfonylanilino)methyl]triazol-1-yl]acetic acid
CID 115457920
2-[4-(2-aminopropan-2-yl)triazol-1-yl]-N-(2-bromo-4-methylphenyl)acetamide
CID 63999160
2-[4-[(2-carbamoylanilino)methyl]triazol-1-yl]acetic acid
CID 115457975
1-(2-bromophenyl)-1-(4-fluorophenyl)ethanol
CID 60795081
ethyl 3-(2-bromophenyl)-3-hydroxy-2,2-dimethylbutanoate
CID 62396991
2-[4-[(1R)-1-aminoethyl]triazol-1-yl]acetic acid
CID 96739590

Frequently Asked Questions

What is the IUPAC name of 2-[4-[1-(2-bromophenyl)-1-hydroxyethyl]triazol-1-yl]acetic acid?
The IUPAC name of 2-[4-[1-(2-bromophenyl)-1-hydroxyethyl]triazol-1-yl]acetic acid (CID 167833659) is 2-[4-[1-(2-bromophenyl)-1-hydroxyethyl]triazol-1-yl]acetic acid.
What is the SMILES notation for 2-[4-[1-(2-bromophenyl)-1-hydroxyethyl]triazol-1-yl]acetic acid?
The canonical SMILES for 2-[4-[1-(2-bromophenyl)-1-hydroxyethyl]triazol-1-yl]acetic acid is CC(O)(c1cn(CC(=O)O)nn1)c1ccccc1Br.
What is the InChIKey of 2-[4-[1-(2-bromophenyl)-1-hydroxyethyl]triazol-1-yl]acetic acid?
The InChIKey is SLFUEWKPUCOJOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrN3O3/c1-12(19,8-4-2-3-5-9(8)13)10-6-16(15-14-10)7-11(17)18/h2-6,19H,7H2,1H3,(H,17,18).
What are the key properties of 2-[4-[1-(2-bromophenyl)-1-hydroxyethyl]triazol-1-yl]acetic acid?
2-[4-[1-(2-bromophenyl)-1-hydroxyethyl]triazol-1-yl]acetic acid has a molecular weight of 326.15 g/mol, XLogP of 1.38, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[1-(2-bromophenyl)-1-hydroxyethyl]triazol-1-yl]acetic acid is sourced from PubChem (CID 167833659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).