2-[1-[3-(4-chlorophenoxy)propyl]triazol-4-yl]acetic acid

C13H14ClN3O3 — CID 107461470

IUPAC2-[1-[3-(4-chlorophenoxy)propyl]triazol-4-yl]acetic acid
SMILESO=C(O)Cc1cn(CCCOc2ccc(Cl)cc2)nn1
InChIInChI=1S/C13H14ClN3O3/c14-10-2-4-12(5-3-10)20-7-1-6-17-9-11(15-16-17)8-13(18)19/h2-5,9H,1,6-8H2,(H,18,19)
InChIKeyFENKBDCZUSCFBX-UHFFFAOYSA-N
MW295.73 g/mol
LogP2.03
Rot. Bonds7

About 2-[1-[3-(4-chlorophenoxy)propyl]triazol-4-yl]acetic acid

2-[1-[3-(4-chlorophenoxy)propyl]triazol-4-yl]acetic acid (PubChem CID 107461470) has the molecular formula C13H14ClN3O3 and a molecular weight of 295.73 g/mol. Its IUPAC name is 2-[1-[3-(4-chlorophenoxy)propyl]triazol-4-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[3-(4-chlorophenoxy)propyl]triazol-4-yl]acetic acid
PubChem CID107461470
Molecular FormulaC13H14ClN3O3
Molecular Weight295.73 g/mol
Exact Mass295.07
IUPAC Name2-[1-[3-(4-chlorophenoxy)propyl]triazol-4-yl]acetic acid
SMILESO=C(O)Cc1cn(CCCOc2ccc(Cl)cc2)nn1
InChIInChI=1S/C13H14ClN3O3/c14-10-2-4-12(5-3-10)20-7-1-6-17-9-11(15-16-17)8-13(18)19/h2-5,9H,1,6-8H2,(H,18,19)
InChIKeyFENKBDCZUSCFBX-UHFFFAOYSA-N
XLogP2.03
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.73
LogP ≤ 52.03
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

2-[1-[3-(3,5-dimethylphenoxy)propyl]triazol-4-yl]acetic acid
CID 107461459
2-[1-(3-aminopropyl)triazol-4-yl]acetic acid
CID 107461829
2-[1-[2-(4-chlorophenoxy)ethyl]triazol-4-yl]ethanol
CID 62401507
2-[1-(3-fluoropropyl)triazol-4-yl]acetic acid
CID 107461782
2-(1-heptyltriazol-4-yl)acetic acid
CID 107461252
[1-[3-(4-methylphenoxy)propyl]triazol-4-yl]methanol
CID 82209490
2-[1-(3-methylsulfanylpropyl)triazol-4-yl]acetic acid
CID 107461478
2-[1-[3-(dimethylamino)propyl]triazol-4-yl]acetic acid
CID 107461296
2-[4-[3-(4-chlorophenoxy)propoxy]phenyl]acetic acid
CID 22761079
2-[1-[2-(trifluoromethoxy)ethyl]triazol-4-yl]acetic acid
CID 107461395
1-[3-(4-fluorophenoxy)propyl]triazole-4-carboxylic acid
CID 62060396
5-[1-[2-(4-chlorophenoxy)ethyl]triazol-4-yl]-3-hydroxypyridine-2-carboxamide
CID 175177329

Frequently Asked Questions

What is the IUPAC name of 2-[1-[3-(4-chlorophenoxy)propyl]triazol-4-yl]acetic acid?
The IUPAC name of 2-[1-[3-(4-chlorophenoxy)propyl]triazol-4-yl]acetic acid (CID 107461470) is 2-[1-[3-(4-chlorophenoxy)propyl]triazol-4-yl]acetic acid.
What is the SMILES notation for 2-[1-[3-(4-chlorophenoxy)propyl]triazol-4-yl]acetic acid?
The canonical SMILES for 2-[1-[3-(4-chlorophenoxy)propyl]triazol-4-yl]acetic acid is O=C(O)Cc1cn(CCCOc2ccc(Cl)cc2)nn1.
What is the InChIKey of 2-[1-[3-(4-chlorophenoxy)propyl]triazol-4-yl]acetic acid?
The InChIKey is FENKBDCZUSCFBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClN3O3/c14-10-2-4-12(5-3-10)20-7-1-6-17-9-11(15-16-17)8-13(18)19/h2-5,9H,1,6-8H2,(H,18,19).
What are the key properties of 2-[1-[3-(4-chlorophenoxy)propyl]triazol-4-yl]acetic acid?
2-[1-[3-(4-chlorophenoxy)propyl]triazol-4-yl]acetic acid has a molecular weight of 295.73 g/mol, XLogP of 2.03, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[3-(4-chlorophenoxy)propyl]triazol-4-yl]acetic acid is sourced from PubChem (CID 107461470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).