1-[2-(4-chloro-2-methylphenoxy)ethyl]triazole-4-carboxylic acid

C12H12ClN3O3 — CID 29082352

IUPAC1-[2-(4-chloro-2-methylphenoxy)ethyl]triazole-4-carboxylic acid
SMILESCc1cc(Cl)ccc1OCCn1cc(C(=O)O)nn1
InChIInChI=1S/C12H12ClN3O3/c1-8-6-9(13)2-3-11(8)19-5-4-16-7-10(12(17)18)14-15-16/h2-3,6-7H,4-5H2,1H3,(H,17,18)
InChIKeyRNUWVNFGQXJJKX-UHFFFAOYSA-N
MW281.70 g/mol
LogP2.02
Rot. Bonds5

About 1-[2-(4-chloro-2-methylphenoxy)ethyl]triazole-4-carboxylic acid

1-[2-(4-chloro-2-methylphenoxy)ethyl]triazole-4-carboxylic acid (PubChem CID 29082352) has the molecular formula C12H12ClN3O3 and a molecular weight of 281.70 g/mol. Its IUPAC name is 1-[2-(4-chloro-2-methylphenoxy)ethyl]triazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[2-(4-chloro-2-methylphenoxy)ethyl]triazole-4-carboxylic acid
PubChem CID29082352
Molecular FormulaC12H12ClN3O3
Molecular Weight281.70 g/mol
Exact Mass281.06
IUPAC Name1-[2-(4-chloro-2-methylphenoxy)ethyl]triazole-4-carboxylic acid
SMILESCc1cc(Cl)ccc1OCCn1cc(C(=O)O)nn1
InChIInChI=1S/C12H12ClN3O3/c1-8-6-9(13)2-3-11(8)19-5-4-16-7-10(12(17)18)14-15-16/h2-3,6-7H,4-5H2,1H3,(H,17,18)
InChIKeyRNUWVNFGQXJJKX-UHFFFAOYSA-N
XLogP2.02
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.70
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[2-(2-chloro-4-fluorophenoxy)ethyl]triazole-4-carboxylic acid
CID 43345102
1-[2-(2-methyl-5-propan-2-ylphenoxy)ethyl]triazole-4-carboxylic acid
CID 43516929
1-[2-(4-methyl-2-nitrophenoxy)ethyl]triazole-4-carboxylic acid
CID 43351546
1-[(5-chloro-2-methoxyphenyl)methyl]triazole-4-carboxylic acid
CID 62059281
1-[2-(4-cyano-2,6-dimethylphenoxy)ethyl]triazole-4-carboxylic acid
CID 65453712
1-[2-(1-methylpyrazol-4-yl)oxyethyl]triazole-4-carboxylic acid
CID 116792178
1-[2-(3-bromophenoxy)ethyl]triazole-4-carboxylic acid
CID 43151006
2-[2-(4-chloro-2-methylphenoxy)ethoxy]benzoic acid
CID 43532238
4-[(4-chloro-2-methylphenoxy)methyl]pyridine-2-carboxylic acid
CID 63885169
1-[1-[2-(2,4-dichlorophenoxy)ethyl]triazol-4-yl]ethanol
CID 81444223
1-[2-(3-carbamoylphenoxy)ethyl]triazole-4-carboxylic acid
CID 29082468
1-[2-(4-chloro-2-methylphenoxy)ethyl]piperidine
CID 869320

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-chloro-2-methylphenoxy)ethyl]triazole-4-carboxylic acid?
The IUPAC name of 1-[2-(4-chloro-2-methylphenoxy)ethyl]triazole-4-carboxylic acid (CID 29082352) is 1-[2-(4-chloro-2-methylphenoxy)ethyl]triazole-4-carboxylic acid.
What is the SMILES notation for 1-[2-(4-chloro-2-methylphenoxy)ethyl]triazole-4-carboxylic acid?
The canonical SMILES for 1-[2-(4-chloro-2-methylphenoxy)ethyl]triazole-4-carboxylic acid is Cc1cc(Cl)ccc1OCCn1cc(C(=O)O)nn1.
What is the InChIKey of 1-[2-(4-chloro-2-methylphenoxy)ethyl]triazole-4-carboxylic acid?
The InChIKey is RNUWVNFGQXJJKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClN3O3/c1-8-6-9(13)2-3-11(8)19-5-4-16-7-10(12(17)18)14-15-16/h2-3,6-7H,4-5H2,1H3,(H,17,18).
What are the key properties of 1-[2-(4-chloro-2-methylphenoxy)ethyl]triazole-4-carboxylic acid?
1-[2-(4-chloro-2-methylphenoxy)ethyl]triazole-4-carboxylic acid has a molecular weight of 281.70 g/mol, XLogP of 2.02, 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-2-methylphenoxy)ethyl]triazole-4-carboxylic acid is sourced from PubChem (CID 29082352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).