2-[[5-(2-chloro-4-fluorophenyl)-1-methyl-1,2,4-triazol-3-yl]oxy]acetic acid

C11H9ClFN3O3 — CID 167057450

IUPAC2-[[5-(2-chloro-4-fluorophenyl)-1-methyl-1,2,4-triazol-3-yl]oxy]acetic acid
SMILESCn1nc(OCC(=O)O)nc1-c1ccc(F)cc1Cl
InChIInChI=1S/C11H9ClFN3O3/c1-16-10(7-3-2-6(13)4-8(7)12)14-11(15-16)19-5-9(17)18/h2-4H,5H2,1H3,(H,17,18)
InChIKeyWXHLQBIDHAZLSZ-UHFFFAOYSA-N
MW285.66 g/mol
LogP1.74
Rot. Bonds4

About 2-[[5-(2-chloro-4-fluorophenyl)-1-methyl-1,2,4-triazol-3-yl]oxy]acetic acid

2-[[5-(2-chloro-4-fluorophenyl)-1-methyl-1,2,4-triazol-3-yl]oxy]acetic acid (PubChem CID 167057450) has the molecular formula C11H9ClFN3O3 and a molecular weight of 285.66 g/mol. Its IUPAC name is 2-[[5-(2-chloro-4-fluorophenyl)-1-methyl-1,2,4-triazol-3-yl]oxy]acetic acid.

Molecular Properties

Compound Name2-[[5-(2-chloro-4-fluorophenyl)-1-methyl-1,2,4-triazol-3-yl]oxy]acetic acid
PubChem CID167057450
Molecular FormulaC11H9ClFN3O3
Molecular Weight285.66 g/mol
Exact Mass285.03
IUPAC Name2-[[5-(2-chloro-4-fluorophenyl)-1-methyl-1,2,4-triazol-3-yl]oxy]acetic acid
SMILESCn1nc(OCC(=O)O)nc1-c1ccc(F)cc1Cl
InChIInChI=1S/C11H9ClFN3O3/c1-16-10(7-3-2-6(13)4-8(7)12)14-11(15-16)19-5-9(17)18/h2-4H,5H2,1H3,(H,17,18)
InChIKeyWXHLQBIDHAZLSZ-UHFFFAOYSA-N
XLogP1.74
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.66
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-(2-chloro-4-fluorophenyl)-3-(ethoxymethyl)-1-methyl-1H-1,2,4-triazole
CID 72864286
2-[3-(4-Chloro-3-fluorophenyl)-5-ethyl-1,2,4-triazol-1-yl]acetic acid
CID 122572993
Ethyl 2-[3-(4-chloro-3-fluorophenyl)-5-ethyl-1,2,4-triazol-1-yl]acetate
CID 142314492
[5-(2-Chloro-6-fluorophenyl)-2-methyl-1,2,4-triazol-3-yl]methyl acetate
CID 142640449
Ethyl 2-[5-(4-chloro-3-fluorophenyl)-2-ethyl-1,2,4-triazol-3-yl]acetate
CID 150666037
Ethyl 2-[5-(4-chloro-3-fluorophenyl)-2-ethyl-1,2,4-triazol-3-yl]propanoate
CID 151302449
Ethyl 2-[5-(4-chloro-3-fluorophenyl)-2-ethyl-1,2,4-triazol-3-yl]-2,2-difluoroacetate
CID 155789574
2-[5-(4-Chloro-3-fluorophenyl)-2-methyl-1,2,4-triazol-3-yl]acetic acid
CID 155789577
Ethyl 2-[5-(4-chloro-3-fluorophenyl)-2-methyl-1,2,4-triazol-3-yl]acetate
CID 155789600
2-[5-(4-Chloro-3-fluorophenyl)-2-ethyl-1,2,4-triazol-3-yl]acetic acid
CID 155789620
2-[5-(4-Chloro-3-fluorophenyl)-2-(2-methoxyethyl)-1,2,4-triazol-3-yl]acetic acid
CID 155789654
2-[5-(4-Chloro-3-fluorophenyl)-2-ethyl-1,2,4-triazol-3-yl]-2,2-difluoroacetic acid
CID 155789658

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(2-chloro-4-fluorophenyl)-1-methyl-1,2,4-triazol-3-yl]oxy]acetic acid?
The IUPAC name of 2-[[5-(2-chloro-4-fluorophenyl)-1-methyl-1,2,4-triazol-3-yl]oxy]acetic acid (CID 167057450) is 2-[[5-(2-chloro-4-fluorophenyl)-1-methyl-1,2,4-triazol-3-yl]oxy]acetic acid.
What is the SMILES notation for 2-[[5-(2-chloro-4-fluorophenyl)-1-methyl-1,2,4-triazol-3-yl]oxy]acetic acid?
The canonical SMILES for 2-[[5-(2-chloro-4-fluorophenyl)-1-methyl-1,2,4-triazol-3-yl]oxy]acetic acid is Cn1nc(OCC(=O)O)nc1-c1ccc(F)cc1Cl.
What is the InChIKey of 2-[[5-(2-chloro-4-fluorophenyl)-1-methyl-1,2,4-triazol-3-yl]oxy]acetic acid?
The InChIKey is WXHLQBIDHAZLSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9ClFN3O3/c1-16-10(7-3-2-6(13)4-8(7)12)14-11(15-16)19-5-9(17)18/h2-4H,5H2,1H3,(H,17,18).
What are the key properties of 2-[[5-(2-chloro-4-fluorophenyl)-1-methyl-1,2,4-triazol-3-yl]oxy]acetic acid?
2-[[5-(2-chloro-4-fluorophenyl)-1-methyl-1,2,4-triazol-3-yl]oxy]acetic acid has a molecular weight of 285.66 g/mol, XLogP of 1.74, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(2-chloro-4-fluorophenyl)-1-methyl-1,2,4-triazol-3-yl]oxy]acetic acid is sourced from PubChem (CID 167057450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).