5-[(4-ethoxyphenyl)methyl]-1-(2-hydroxyethyl)triazole-4-carboxylic acid

C14H17N3O4 — CID 82209886

IUPAC5-[(4-ethoxyphenyl)methyl]-1-(2-hydroxyethyl)triazole-4-carboxylic acid
SMILESCCOc1ccc(Cc2c(C(=O)O)nnn2CCO)cc1
InChIInChI=1S/C14H17N3O4/c1-2-21-11-5-3-10(4-6-11)9-12-13(14(19)20)15-16-17(12)7-8-18/h3-6,18H,2,7-9H2,1H3,(H,19,20)
InChIKeyJJAKEHSBFDRYMS-UHFFFAOYSA-N
MW291.31 g/mol
LogP0.96
Rot. Bonds7

About 5-[(4-ethoxyphenyl)methyl]-1-(2-hydroxyethyl)triazole-4-carboxylic acid

5-[(4-ethoxyphenyl)methyl]-1-(2-hydroxyethyl)triazole-4-carboxylic acid (PubChem CID 82209886) has the molecular formula C14H17N3O4 and a molecular weight of 291.31 g/mol. Its IUPAC name is 5-[(4-ethoxyphenyl)methyl]-1-(2-hydroxyethyl)triazole-4-carboxylic acid.

Molecular Properties

Compound Name5-[(4-ethoxyphenyl)methyl]-1-(2-hydroxyethyl)triazole-4-carboxylic acid
PubChem CID82209886
Molecular FormulaC14H17N3O4
Molecular Weight291.31 g/mol
Exact Mass291.12
IUPAC Name5-[(4-ethoxyphenyl)methyl]-1-(2-hydroxyethyl)triazole-4-carboxylic acid
SMILESCCOc1ccc(Cc2c(C(=O)O)nnn2CCO)cc1
InChIInChI=1S/C14H17N3O4/c1-2-21-11-5-3-10(4-6-11)9-12-13(14(19)20)15-16-17(12)7-8-18/h3-6,18H,2,7-9H2,1H3,(H,19,20)
InChIKeyJJAKEHSBFDRYMS-UHFFFAOYSA-N
XLogP0.96
TPSA97.47 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.31
LogP ≤ 50.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 5-[(4-ethoxyphenyl)methyl]-1-(2-hydroxyethyl)triazole-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-(3-carboxypropyl)-5-[(4-methoxyphenyl)methyl]triazole-4-carboxylic acid
CID 94946448
5-[(4-ethoxyphenyl)methyl]-1-pentyltriazole-4-carbaldehyde
CID 82205731
1-butyl-5-[(4-chlorophenyl)methyl]triazole-4-carboxylic acid
CID 82205241
1-butyl-5-[(4-fluorophenyl)methyl]triazole-4-carboxylic acid
CID 82205240
1-(2-hydroxyethyl)-5-[2-(4-methylphenyl)ethyl]triazole-4-carboxylic acid
CID 82209910
5-benzyl-1-ethyltriazole-4-carboxylic acid
CID 82207159
1-[3-(4-ethoxyphenoxy)propyl]-5-methyltriazole-4-carboxylic acid
CID 82224224
5-[(2,6-dimethylphenoxy)methyl]-1-(2-hydroxyethyl)triazole-4-carboxylic acid
CID 82209900
5-ethyl-1-[2-(4-fluorophenoxy)ethyl]triazole-4-carboxylic acid
CID 62060104
1-benzyl-5-(4-ethoxyphenyl)triazole-4-carboxylic acid
CID 114985462
1-hexyl-5-(phenoxymethyl)triazole-4-carboxylic acid
CID 82205934
4-[(4-ethoxyphenyl)methyl]benzoic acid
CID 116927188

Frequently Asked Questions

What is the IUPAC name of 5-[(4-ethoxyphenyl)methyl]-1-(2-hydroxyethyl)triazole-4-carboxylic acid?
The IUPAC name of 5-[(4-ethoxyphenyl)methyl]-1-(2-hydroxyethyl)triazole-4-carboxylic acid (CID 82209886) is 5-[(4-ethoxyphenyl)methyl]-1-(2-hydroxyethyl)triazole-4-carboxylic acid.
What is the SMILES notation for 5-[(4-ethoxyphenyl)methyl]-1-(2-hydroxyethyl)triazole-4-carboxylic acid?
The canonical SMILES for 5-[(4-ethoxyphenyl)methyl]-1-(2-hydroxyethyl)triazole-4-carboxylic acid is CCOc1ccc(Cc2c(C(=O)O)nnn2CCO)cc1.
What is the InChIKey of 5-[(4-ethoxyphenyl)methyl]-1-(2-hydroxyethyl)triazole-4-carboxylic acid?
The InChIKey is JJAKEHSBFDRYMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O4/c1-2-21-11-5-3-10(4-6-11)9-12-13(14(19)20)15-16-17(12)7-8-18/h3-6,18H,2,7-9H2,1H3,(H,19,20).
What are the key properties of 5-[(4-ethoxyphenyl)methyl]-1-(2-hydroxyethyl)triazole-4-carboxylic acid?
5-[(4-ethoxyphenyl)methyl]-1-(2-hydroxyethyl)triazole-4-carboxylic acid has a molecular weight of 291.31 g/mol, XLogP of 0.96, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-ethoxyphenyl)methyl]-1-(2-hydroxyethyl)triazole-4-carboxylic acid is sourced from PubChem (CID 82209886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).