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

C11H10FN3O3 — CID 56771392

IUPAC1-[2-(4-fluorophenyl)-2-hydroxyethyl]triazole-4-carboxylic acid
SMILESO=C(O)c1cn(CC(O)c2ccc(F)cc2)nn1
InChIInChI=1S/C11H10FN3O3/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)
InChIKeyZGTYHXHELYCNKV-UHFFFAOYSA-N
MW251.22 g/mol
LogP0.85
Rot. Bonds4

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

1-[2-(4-fluorophenyl)-2-hydroxyethyl]triazole-4-carboxylic acid (PubChem CID 56771392) has the molecular formula C11H10FN3O3 and a molecular weight of 251.22 g/mol. Its IUPAC name is 1-[2-(4-fluorophenyl)-2-hydroxyethyl]triazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[2-(4-fluorophenyl)-2-hydroxyethyl]triazole-4-carboxylic acid
PubChem CID56771392
Molecular FormulaC11H10FN3O3
Molecular Weight251.22 g/mol
Exact Mass251.07
IUPAC Name1-[2-(4-fluorophenyl)-2-hydroxyethyl]triazole-4-carboxylic acid
SMILESO=C(O)c1cn(CC(O)c2ccc(F)cc2)nn1
InChIInChI=1S/C11H10FN3O3/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)
InChIKeyZGTYHXHELYCNKV-UHFFFAOYSA-N
XLogP0.85
TPSA88.24 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.22
LogP ≤ 50.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-[2-(4-bromophenyl)-2-hydroxyethyl]triazole-4-carboxylic acid
CID 112707642
2,2,2-trifluoro-1-[1-(2-hydroxy-2-phenylethyl)triazol-4-yl]ethanone
CID 62581782
1-[3-(4-fluorophenoxy)propyl]triazole-4-carboxylic acid
CID 62060396
1-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]triazole-4-carboxylic acid
CID 62059422
1-(2-methylbutyl)triazole-4-carboxylic acid
CID 62103315
1-[2-(2-amino-5-fluorophenyl)sulfanylethyl]triazole-4-carboxylic acid
CID 79148763
1-[(2R)-2-(4-ethoxyphenyl)-2-hydroxyethyl]triazole-4-carbohydrazide
CID 97032406
1-(2-fluoroethyl)triazole-4-carboxylic acid
CID 79006648
[4-(4-fluorophenyl)piperazin-1-yl]-[1-[(2R)-2-(furan-2-yl)-2-hydroxyethyl]triazol-4-yl]methanone
CID 129356166
1-[2-(4-propan-2-ylanilino)ethyl]triazole-4-carboxylic acid
CID 103233333
1-(4-fluorophenyl)-N-[2-(4-fluorophenyl)-2-hydroxyethyl]triazole-4-carboxamide
CID 110922720
(1R)-1-(4-bromophenyl)-2-(4-phenyltriazol-1-yl)ethanol
CID 134822246

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-fluorophenyl)-2-hydroxyethyl]triazole-4-carboxylic acid?
The IUPAC name of 1-[2-(4-fluorophenyl)-2-hydroxyethyl]triazole-4-carboxylic acid (CID 56771392) is 1-[2-(4-fluorophenyl)-2-hydroxyethyl]triazole-4-carboxylic acid.
What is the SMILES notation for 1-[2-(4-fluorophenyl)-2-hydroxyethyl]triazole-4-carboxylic acid?
The canonical SMILES for 1-[2-(4-fluorophenyl)-2-hydroxyethyl]triazole-4-carboxylic acid is O=C(O)c1cn(CC(O)c2ccc(F)cc2)nn1.
What is the InChIKey of 1-[2-(4-fluorophenyl)-2-hydroxyethyl]triazole-4-carboxylic acid?
The InChIKey is ZGTYHXHELYCNKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10FN3O3/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-fluorophenyl)-2-hydroxyethyl]triazole-4-carboxylic acid?
1-[2-(4-fluorophenyl)-2-hydroxyethyl]triazole-4-carboxylic acid has a molecular weight of 251.22 g/mol, XLogP of 0.85, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-fluorophenyl)-2-hydroxyethyl]triazole-4-carboxylic acid is sourced from PubChem (CID 56771392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).