1-[2-(2,5-dimethylphenoxy)ethyl]-5-methyltriazole-4-carboxylic acid

C14H17N3O3 — CID 62054182

IUPAC1-[2-(2,5-dimethylphenoxy)ethyl]-5-methyltriazole-4-carboxylic acid
SMILESCc1ccc(C)c(OCCn2nnc(C(=O)O)c2C)c1
InChIInChI=1S/C14H17N3O3/c1-9-4-5-10(2)12(8-9)20-7-6-17-11(3)13(14(18)19)15-16-17/h4-5,8H,6-7H2,1-3H3,(H,18,19)
InChIKeyLQXOMMVSXZKBRN-UHFFFAOYSA-N
MW275.31 g/mol
LogP1.98
Rot. Bonds5

About 1-[2-(2,5-dimethylphenoxy)ethyl]-5-methyltriazole-4-carboxylic acid

1-[2-(2,5-dimethylphenoxy)ethyl]-5-methyltriazole-4-carboxylic acid (PubChem CID 62054182) has the molecular formula C14H17N3O3 and a molecular weight of 275.31 g/mol. Its IUPAC name is 1-[2-(2,5-dimethylphenoxy)ethyl]-5-methyltriazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[2-(2,5-dimethylphenoxy)ethyl]-5-methyltriazole-4-carboxylic acid
PubChem CID62054182
Molecular FormulaC14H17N3O3
Molecular Weight275.31 g/mol
Exact Mass275.13
IUPAC Name1-[2-(2,5-dimethylphenoxy)ethyl]-5-methyltriazole-4-carboxylic acid
SMILESCc1ccc(C)c(OCCn2nnc(C(=O)O)c2C)c1
InChIInChI=1S/C14H17N3O3/c1-9-4-5-10(2)12(8-9)20-7-6-17-11(3)13(14(18)19)15-16-17/h4-5,8H,6-7H2,1-3H3,(H,18,19)
InChIKeyLQXOMMVSXZKBRN-UHFFFAOYSA-N
XLogP1.98
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.31
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-[2-(2,5-dimethylphenoxy)ethyl]-5-methyltriazole-4-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[2-(4-methoxyphenoxy)ethyl]-5-methyltriazole-4-carboxylic acid
CID 62055401
1-[2-(2,5-dimethylphenoxy)ethyl]benzotriazole
CID 6490952
2-[4-[2-(2,5-dimethylphenoxy)ethyl]piperazin-1-yl]acetic acid
CID 43521786
1-[2-(2-methylphenoxy)ethyl]-5-propyltriazole-4-carboxylic acid
CID 62055242
5-cyclopropyl-1-[2-(2-methylphenoxy)ethyl]triazole-4-carboxylic acid
CID 62055783
2-[2-(2,5-dimethylphenoxy)ethyl]-5-methylpyridazin-3-one
CID 154754926
3-[2-(2,5-dimethylphenoxy)ethyl]-4-oxophthalazine-1-carboxylate
CID 2460332
[1-[2-(2,5-dimethylphenoxy)ethyl]triazol-4-yl]methanol
CID 62400540
1-[2-(2,5-dimethylphenoxy)ethyl]pyrrolidine-2-carboxylic acid
CID 43441878
1-[4-(2,5-dimethylphenoxy)butyl]aziridine
CID 125464507
N-[2-(2,5-dimethylphenoxy)ethyl]acetamide
CID 5298522
7-(2,5-dimethylphenoxy)heptanoic acid
CID 39353078

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2,5-dimethylphenoxy)ethyl]-5-methyltriazole-4-carboxylic acid?
The IUPAC name of 1-[2-(2,5-dimethylphenoxy)ethyl]-5-methyltriazole-4-carboxylic acid (CID 62054182) is 1-[2-(2,5-dimethylphenoxy)ethyl]-5-methyltriazole-4-carboxylic acid.
What is the SMILES notation for 1-[2-(2,5-dimethylphenoxy)ethyl]-5-methyltriazole-4-carboxylic acid?
The canonical SMILES for 1-[2-(2,5-dimethylphenoxy)ethyl]-5-methyltriazole-4-carboxylic acid is Cc1ccc(C)c(OCCn2nnc(C(=O)O)c2C)c1.
What is the InChIKey of 1-[2-(2,5-dimethylphenoxy)ethyl]-5-methyltriazole-4-carboxylic acid?
The InChIKey is LQXOMMVSXZKBRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O3/c1-9-4-5-10(2)12(8-9)20-7-6-17-11(3)13(14(18)19)15-16-17/h4-5,8H,6-7H2,1-3H3,(H,18,19).
What are the key properties of 1-[2-(2,5-dimethylphenoxy)ethyl]-5-methyltriazole-4-carboxylic acid?
1-[2-(2,5-dimethylphenoxy)ethyl]-5-methyltriazole-4-carboxylic acid has a molecular weight of 275.31 g/mol, XLogP of 1.98, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2,5-dimethylphenoxy)ethyl]-5-methyltriazole-4-carboxylic acid is sourced from PubChem (CID 62054182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).