1-[2-(4-chloro-3,5-dimethylphenoxy)ethyl]triazole-4-carboxylic acid

C13H14ClN3O3 — CID 43369912

IUPAC1-[2-(4-chloro-3,5-dimethylphenoxy)ethyl]triazole-4-carboxylic acid
SMILESCc1cc(OCCn2cc(C(=O)O)nn2)cc(C)c1Cl
InChIInChI=1S/C13H14ClN3O3/c1-8-5-10(6-9(2)12(8)14)20-4-3-17-7-11(13(18)19)15-16-17/h5-7H,3-4H2,1-2H3,(H,18,19)
InChIKeyRMCGKYCLBBJUGO-UHFFFAOYSA-N
MW295.73 g/mol
LogP2.33
Rot. Bonds5

About 1-[2-(4-chloro-3,5-dimethylphenoxy)ethyl]triazole-4-carboxylic acid

1-[2-(4-chloro-3,5-dimethylphenoxy)ethyl]triazole-4-carboxylic acid (PubChem CID 43369912) has the molecular formula C13H14ClN3O3 and a molecular weight of 295.73 g/mol. Its IUPAC name is 1-[2-(4-chloro-3,5-dimethylphenoxy)ethyl]triazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[2-(4-chloro-3,5-dimethylphenoxy)ethyl]triazole-4-carboxylic acid
PubChem CID43369912
Molecular FormulaC13H14ClN3O3
Molecular Weight295.73 g/mol
Exact Mass295.07
IUPAC Name1-[2-(4-chloro-3,5-dimethylphenoxy)ethyl]triazole-4-carboxylic acid
SMILESCc1cc(OCCn2cc(C(=O)O)nn2)cc(C)c1Cl
InChIInChI=1S/C13H14ClN3O3/c1-8-5-10(6-9(2)12(8)14)20-4-3-17-7-11(13(18)19)15-16-17/h5-7H,3-4H2,1-2H3,(H,18,19)
InChIKeyRMCGKYCLBBJUGO-UHFFFAOYSA-N
XLogP2.33
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.73
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[2-(4-chloro-2-methylphenoxy)ethyl]triazole-4-carboxylic acid
CID 29082352
1-[2-(3-methyl-4-nitrophenoxy)ethyl]triazole-4-carboxylic acid
CID 29082394
1-[2-(1-methylpyrazol-4-yl)oxyethyl]triazole-4-carboxylic acid
CID 116792178
1-[2-(4-cyano-2,6-dimethylphenoxy)ethyl]triazole-4-carboxylic acid
CID 65453712
1-[2-(3-bromophenoxy)ethyl]triazole-4-carboxylic acid
CID 43151006
1-[2-(3-carbamoylphenoxy)ethyl]triazole-4-carboxylic acid
CID 29082468
1-[2-[3-(methoxymethyl)phenoxy]ethyl]triazole-4-carboxylic acid
CID 63984553
1-[2-(2-methyl-5-propan-2-ylphenoxy)ethyl]triazole-4-carboxylic acid
CID 43516929
1-[2-(2-chloro-4-fluorophenoxy)ethyl]triazole-4-carboxylic acid
CID 43345102
1-[2-(2-phenoxyethoxy)ethyl]triazole-4-carboxylic acid
CID 43151029
1-[3-(4-fluorophenoxy)propyl]triazole-4-carboxylic acid
CID 62060396
1-[2-(4-methyl-2-nitrophenoxy)ethyl]triazole-4-carboxylic acid
CID 43351546

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-chloro-3,5-dimethylphenoxy)ethyl]triazole-4-carboxylic acid?
The IUPAC name of 1-[2-(4-chloro-3,5-dimethylphenoxy)ethyl]triazole-4-carboxylic acid (CID 43369912) is 1-[2-(4-chloro-3,5-dimethylphenoxy)ethyl]triazole-4-carboxylic acid.
What is the SMILES notation for 1-[2-(4-chloro-3,5-dimethylphenoxy)ethyl]triazole-4-carboxylic acid?
The canonical SMILES for 1-[2-(4-chloro-3,5-dimethylphenoxy)ethyl]triazole-4-carboxylic acid is Cc1cc(OCCn2cc(C(=O)O)nn2)cc(C)c1Cl.
What is the InChIKey of 1-[2-(4-chloro-3,5-dimethylphenoxy)ethyl]triazole-4-carboxylic acid?
The InChIKey is RMCGKYCLBBJUGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClN3O3/c1-8-5-10(6-9(2)12(8)14)20-4-3-17-7-11(13(18)19)15-16-17/h5-7H,3-4H2,1-2H3,(H,18,19).
What are the key properties of 1-[2-(4-chloro-3,5-dimethylphenoxy)ethyl]triazole-4-carboxylic acid?
1-[2-(4-chloro-3,5-dimethylphenoxy)ethyl]triazole-4-carboxylic acid has a molecular weight of 295.73 g/mol, XLogP of 2.33, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-chloro-3,5-dimethylphenoxy)ethyl]triazole-4-carboxylic acid is sourced from PubChem (CID 43369912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).