3-[1-[2-(3-chlorophenoxy)ethyl]triazol-4-yl]propanoic acid

C13H14ClN3O3 — CID 107460606

IUPAC3-[1-[2-(3-chlorophenoxy)ethyl]triazol-4-yl]propanoic acid
SMILESO=C(O)CCc1cn(CCOc2cccc(Cl)c2)nn1
InChIInChI=1S/C13H14ClN3O3/c14-10-2-1-3-12(8-10)20-7-6-17-9-11(15-16-17)4-5-13(18)19/h1-3,8-9H,4-7H2,(H,18,19)
InChIKeyBPIQACVUFVKHNN-UHFFFAOYSA-N
MW295.73 g/mol
LogP2.03
Rot. Bonds7

About 3-[1-[2-(3-chlorophenoxy)ethyl]triazol-4-yl]propanoic acid

3-[1-[2-(3-chlorophenoxy)ethyl]triazol-4-yl]propanoic acid (PubChem CID 107460606) has the molecular formula C13H14ClN3O3 and a molecular weight of 295.73 g/mol. Its IUPAC name is 3-[1-[2-(3-chlorophenoxy)ethyl]triazol-4-yl]propanoic acid.

Molecular Properties

Compound Name3-[1-[2-(3-chlorophenoxy)ethyl]triazol-4-yl]propanoic acid
PubChem CID107460606
Molecular FormulaC13H14ClN3O3
Molecular Weight295.73 g/mol
Exact Mass295.07
IUPAC Name3-[1-[2-(3-chlorophenoxy)ethyl]triazol-4-yl]propanoic acid
SMILESO=C(O)CCc1cn(CCOc2cccc(Cl)c2)nn1
InChIInChI=1S/C13H14ClN3O3/c14-10-2-1-3-12(8-10)20-7-6-17-9-11(15-16-17)4-5-13(18)19/h1-3,8-9H,4-7H2,(H,18,19)
InChIKeyBPIQACVUFVKHNN-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

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Related Compounds

4-(2-chloroethyl)-1-[2-(3-chlorophenoxy)ethyl]triazole
CID 62401195
1-[2-(3-chlorophenoxy)ethyl]triazole-4-carbaldehyde
CID 66215814
N-[[1-[2-(3-chlorophenoxy)ethyl]triazol-4-yl]methyl]cyclopropanamine
CID 62460816
CID 131885829
CID 131885829
2-[1-[2-(4-chlorophenoxy)ethyl]triazol-4-yl]ethanol
CID 62401507
3-[1-(2-propoxyethyl)triazol-4-yl]propanoic acid
CID 107461014
4-chloro-1-[2-(3-chlorophenoxy)ethyl]pyrazole
CID 52731677
5-(aminomethyl)-1-[2-(3-chlorophenoxy)ethyl]triazole-4-carboxylic acid
CID 103121841
N-[2-[4-[(3-chlorophenoxy)methyl]triazol-1-yl]ethyl]-N-methylmethanesulfonamide
CID 166265955
2-[1-[3-(4-chlorophenoxy)propyl]triazol-4-yl]acetic acid
CID 107461470
3-(3-chlorophenoxy)propanamide
CID 23512799
1-[2-(3-bromophenoxy)ethyl]triazole-4-carboxylic acid
CID 43151006

Frequently Asked Questions

What is the IUPAC name of 3-[1-[2-(3-chlorophenoxy)ethyl]triazol-4-yl]propanoic acid?
The IUPAC name of 3-[1-[2-(3-chlorophenoxy)ethyl]triazol-4-yl]propanoic acid (CID 107460606) is 3-[1-[2-(3-chlorophenoxy)ethyl]triazol-4-yl]propanoic acid.
What is the SMILES notation for 3-[1-[2-(3-chlorophenoxy)ethyl]triazol-4-yl]propanoic acid?
The canonical SMILES for 3-[1-[2-(3-chlorophenoxy)ethyl]triazol-4-yl]propanoic acid is O=C(O)CCc1cn(CCOc2cccc(Cl)c2)nn1.
What is the InChIKey of 3-[1-[2-(3-chlorophenoxy)ethyl]triazol-4-yl]propanoic acid?
The InChIKey is BPIQACVUFVKHNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClN3O3/c14-10-2-1-3-12(8-10)20-7-6-17-9-11(15-16-17)4-5-13(18)19/h1-3,8-9H,4-7H2,(H,18,19).
What are the key properties of 3-[1-[2-(3-chlorophenoxy)ethyl]triazol-4-yl]propanoic acid?
3-[1-[2-(3-chlorophenoxy)ethyl]triazol-4-yl]propanoic 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 3-[1-[2-(3-chlorophenoxy)ethyl]triazol-4-yl]propanoic acid is sourced from PubChem (CID 107460606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).