1-[3-(4-fluorophenoxy)propyl]triazole-4-carboxylic acid

C12H12FN3O3 — CID 62060396

IUPAC1-[3-(4-fluorophenoxy)propyl]triazole-4-carboxylic acid
SMILESO=C(O)c1cn(CCCOc2ccc(F)cc2)nn1
InChIInChI=1S/C12H12FN3O3/c13-9-2-4-10(5-3-9)19-7-1-6-16-8-11(12(17)18)14-15-16/h2-5,8H,1,6-7H2,(H,17,18)
InChIKeyWMZPSWHALJJSGS-UHFFFAOYSA-N
MW265.24 g/mol
LogP1.58
Rot. Bonds6

About 1-[3-(4-fluorophenoxy)propyl]triazole-4-carboxylic acid

1-[3-(4-fluorophenoxy)propyl]triazole-4-carboxylic acid (PubChem CID 62060396) has the molecular formula C12H12FN3O3 and a molecular weight of 265.24 g/mol. Its IUPAC name is 1-[3-(4-fluorophenoxy)propyl]triazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[3-(4-fluorophenoxy)propyl]triazole-4-carboxylic acid
PubChem CID62060396
Molecular FormulaC12H12FN3O3
Molecular Weight265.24 g/mol
Exact Mass265.09
IUPAC Name1-[3-(4-fluorophenoxy)propyl]triazole-4-carboxylic acid
SMILESO=C(O)c1cn(CCCOc2ccc(F)cc2)nn1
InChIInChI=1S/C12H12FN3O3/c13-9-2-4-10(5-3-9)19-7-1-6-16-8-11(12(17)18)14-15-16/h2-5,8H,1,6-7H2,(H,17,18)
InChIKeyWMZPSWHALJJSGS-UHFFFAOYSA-N
XLogP1.58
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.24
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-[2-(2-phenoxyethoxy)ethyl]triazole-4-carboxylic acid
CID 43151029
1-[2-(2-chloro-4-fluorophenoxy)ethyl]triazole-4-carboxylic acid
CID 43345102
1-[1-[3-(4-fluorophenoxy)propyl]triazol-4-yl]-N-methylmethanamine
CID 66216655
1-(5-hydroxypentyl)triazole-4-carboxylic acid
CID 62227732
1-(2-fluoroethyl)triazole-4-carboxylic acid
CID 79006648
1-[2-(1-methylpyrazol-4-yl)oxyethyl]triazole-4-carboxylic acid
CID 116792178
N-[2-(4-fluorophenoxy)ethyl]-1-methyltriazole-4-carboxamide
CID 45497185
1-[2-(3-bromophenoxy)ethyl]triazole-4-carboxylic acid
CID 43151006
1-[3-(2-bromo-4-fluorophenoxy)propyl]triazole-4-carboxamide
CID 167748176
1-[2-(4-fluorophenyl)-2-hydroxyethyl]triazole-4-carboxylic acid
CID 56771392
1-[2-(3-carbamoylphenoxy)ethyl]triazole-4-carboxylic acid
CID 29082468
1-(4-butoxyphenyl)triazole-4-carboxylic acid
CID 82201477

Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-fluorophenoxy)propyl]triazole-4-carboxylic acid?
The IUPAC name of 1-[3-(4-fluorophenoxy)propyl]triazole-4-carboxylic acid (CID 62060396) is 1-[3-(4-fluorophenoxy)propyl]triazole-4-carboxylic acid.
What is the SMILES notation for 1-[3-(4-fluorophenoxy)propyl]triazole-4-carboxylic acid?
The canonical SMILES for 1-[3-(4-fluorophenoxy)propyl]triazole-4-carboxylic acid is O=C(O)c1cn(CCCOc2ccc(F)cc2)nn1.
What is the InChIKey of 1-[3-(4-fluorophenoxy)propyl]triazole-4-carboxylic acid?
The InChIKey is WMZPSWHALJJSGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12FN3O3/c13-9-2-4-10(5-3-9)19-7-1-6-16-8-11(12(17)18)14-15-16/h2-5,8H,1,6-7H2,(H,17,18).
What are the key properties of 1-[3-(4-fluorophenoxy)propyl]triazole-4-carboxylic acid?
1-[3-(4-fluorophenoxy)propyl]triazole-4-carboxylic acid has a molecular weight of 265.24 g/mol, XLogP of 1.58, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-fluorophenoxy)propyl]triazole-4-carboxylic acid is sourced from PubChem (CID 62060396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).