1-[2-(4-bromophenyl)-2-hydroxyethyl]triazole-4-carboxylic acid

C11H10BrN3O3 — CID 112707642

IUPAC1-[2-(4-bromophenyl)-2-hydroxyethyl]triazole-4-carboxylic acid
SMILESO=C(O)c1cn(CC(O)c2ccc(Br)cc2)nn1
InChIInChI=1S/C11H10BrN3O3/c12-8-3-1-7(2-4-8)10(16)6-15-5-9(11(17)18)13-14-15/h1-5,10,16H,6H2,(H,17,18)
InChIKeyQMMQVQLXHKFCDZ-UHFFFAOYSA-N
MW312.12 g/mol
LogP1.47
Rot. Bonds4

About 1-[2-(4-bromophenyl)-2-hydroxyethyl]triazole-4-carboxylic acid

1-[2-(4-bromophenyl)-2-hydroxyethyl]triazole-4-carboxylic acid (PubChem CID 112707642) has the molecular formula C11H10BrN3O3 and a molecular weight of 312.12 g/mol. Its IUPAC name is 1-[2-(4-bromophenyl)-2-hydroxyethyl]triazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[2-(4-bromophenyl)-2-hydroxyethyl]triazole-4-carboxylic acid
PubChem CID112707642
Molecular FormulaC11H10BrN3O3
Molecular Weight312.12 g/mol
Exact Mass310.99
IUPAC Name1-[2-(4-bromophenyl)-2-hydroxyethyl]triazole-4-carboxylic acid
SMILESO=C(O)c1cn(CC(O)c2ccc(Br)cc2)nn1
InChIInChI=1S/C11H10BrN3O3/c12-8-3-1-7(2-4-8)10(16)6-15-5-9(11(17)18)13-14-15/h1-5,10,16H,6H2,(H,17,18)
InChIKeyQMMQVQLXHKFCDZ-UHFFFAOYSA-N
XLogP1.47
TPSA88.24 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.12
LogP ≤ 51.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-[2-(4-fluorophenyl)-2-hydroxyethyl]triazole-4-carboxylic acid
CID 56771392
(1R)-1-(4-bromophenyl)-2-(4-phenyltriazol-1-yl)ethanol
CID 134822246
2,2,2-trifluoro-1-[1-(2-hydroxy-2-phenylethyl)triazol-4-yl]ethanone
CID 62581782
1-(2-methylbutyl)triazole-4-carboxylic acid
CID 62103315
3-(4-bromophenyl)-3-hydroxypropanoic acid
CID 11579638
1-[(2R)-2-(4-ethoxyphenyl)-2-hydroxyethyl]triazole-4-carbohydrazide
CID 97032406
3-(4-bromophenyl)-3-hydroxypropanamide
CID 11514276
1-(3-cyclopentyl-2-hydroxypropyl)triazole-4-carboxylic acid
CID 103161001
1-[2-(azepan-1-yl)propyl]triazole-4-carboxylic acid
CID 102549148
methyl 1-[2-hydroxy-2-(3-methylphenyl)ethyl]triazole-4-carboxylate
CID 56771380
1-(4-bromophenyl)-2-pyrrolidin-1-ylethanol
CID 66874094
1-(2-fluoroethyl)triazole-4-carboxylic acid
CID 79006648

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-bromophenyl)-2-hydroxyethyl]triazole-4-carboxylic acid?
The IUPAC name of 1-[2-(4-bromophenyl)-2-hydroxyethyl]triazole-4-carboxylic acid (CID 112707642) is 1-[2-(4-bromophenyl)-2-hydroxyethyl]triazole-4-carboxylic acid.
What is the SMILES notation for 1-[2-(4-bromophenyl)-2-hydroxyethyl]triazole-4-carboxylic acid?
The canonical SMILES for 1-[2-(4-bromophenyl)-2-hydroxyethyl]triazole-4-carboxylic acid is O=C(O)c1cn(CC(O)c2ccc(Br)cc2)nn1.
What is the InChIKey of 1-[2-(4-bromophenyl)-2-hydroxyethyl]triazole-4-carboxylic acid?
The InChIKey is QMMQVQLXHKFCDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10BrN3O3/c12-8-3-1-7(2-4-8)10(16)6-15-5-9(11(17)18)13-14-15/h1-5,10,16H,6H2,(H,17,18).
What are the key properties of 1-[2-(4-bromophenyl)-2-hydroxyethyl]triazole-4-carboxylic acid?
1-[2-(4-bromophenyl)-2-hydroxyethyl]triazole-4-carboxylic acid has a molecular weight of 312.12 g/mol, XLogP of 1.47, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-bromophenyl)-2-hydroxyethyl]triazole-4-carboxylic acid is sourced from PubChem (CID 112707642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).