1-(2-hydroxyethyl)-5-[2-(4-methylphenyl)ethyl]triazole-4-carboxylic acid

C14H17N3O3 — CID 82209910

IUPAC1-(2-hydroxyethyl)-5-[2-(4-methylphenyl)ethyl]triazole-4-carboxylic acid
SMILESCc1ccc(CCc2c(C(=O)O)nnn2CCO)cc1
InChIInChI=1S/C14H17N3O3/c1-10-2-4-11(5-3-10)6-7-12-13(14(19)20)15-16-17(12)8-9-18/h2-5,18H,6-9H2,1H3,(H,19,20)
InChIKeyWDCQRAWNYLLFTG-UHFFFAOYSA-N
MW275.31 g/mol
LogP1.06
Rot. Bonds6

About 1-(2-hydroxyethyl)-5-[2-(4-methylphenyl)ethyl]triazole-4-carboxylic acid

1-(2-hydroxyethyl)-5-[2-(4-methylphenyl)ethyl]triazole-4-carboxylic acid (PubChem CID 82209910) has the molecular formula C14H17N3O3 and a molecular weight of 275.31 g/mol. Its IUPAC name is 1-(2-hydroxyethyl)-5-[2-(4-methylphenyl)ethyl]triazole-4-carboxylic acid.

Molecular Properties

Compound Name1-(2-hydroxyethyl)-5-[2-(4-methylphenyl)ethyl]triazole-4-carboxylic acid
PubChem CID82209910
Molecular FormulaC14H17N3O3
Molecular Weight275.31 g/mol
Exact Mass275.13
IUPAC Name1-(2-hydroxyethyl)-5-[2-(4-methylphenyl)ethyl]triazole-4-carboxylic acid
SMILESCc1ccc(CCc2c(C(=O)O)nnn2CCO)cc1
InChIInChI=1S/C14H17N3O3/c1-10-2-4-11(5-3-10)6-7-12-13(14(19)20)15-16-17(12)8-9-18/h2-5,18H,6-9H2,1H3,(H,19,20)
InChIKeyWDCQRAWNYLLFTG-UHFFFAOYSA-N
XLogP1.06
TPSA88.24 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.31
LogP ≤ 51.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-(3-carboxypropyl)-5-(2-phenylethyl)triazole-4-carboxylic acid
CID 82211982
5-(2-phenylethyl)-1-(2-pyrrolidin-1-ylethyl)triazole-4-carboxylic acid
CID 94946159
5-[(4-ethoxyphenyl)methyl]-1-(2-hydroxyethyl)triazole-4-carboxylic acid
CID 82209886
1-(carboxymethyl)-5-(2-phenylethyl)triazole-4-carboxylic acid
CID 82202366
5-[(2,6-dimethylphenoxy)methyl]-1-(2-hydroxyethyl)triazole-4-carboxylic acid
CID 82209900
5-ethyl-1-(4-phenylbutyl)triazole-4-carboxylic acid
CID 114334537
[1-heptyl-5-[2-(4-methylphenyl)ethyl]triazol-4-yl]methanol
CID 98824391
1-butyl-5-[2-(4-methylphenyl)ethyl]triazole-4-carbaldehyde
CID 82205456
5-butyl-1-pentyltriazole-4-carboxylic acid
CID 82205585
1-(2-aminoethyl)-5-propyltriazole-4-carboxylic acid
CID 62054059
1-heptyl-5-propyltriazole-4-carboxylic acid
CID 62055253
1-(5-methyl-1,3,4-thiadiazol-2-yl)-5-(2-phenylethyl)triazole-4-carboxylic acid
CID 94962702

Frequently Asked Questions

What is the IUPAC name of 1-(2-hydroxyethyl)-5-[2-(4-methylphenyl)ethyl]triazole-4-carboxylic acid?
The IUPAC name of 1-(2-hydroxyethyl)-5-[2-(4-methylphenyl)ethyl]triazole-4-carboxylic acid (CID 82209910) is 1-(2-hydroxyethyl)-5-[2-(4-methylphenyl)ethyl]triazole-4-carboxylic acid.
What is the SMILES notation for 1-(2-hydroxyethyl)-5-[2-(4-methylphenyl)ethyl]triazole-4-carboxylic acid?
The canonical SMILES for 1-(2-hydroxyethyl)-5-[2-(4-methylphenyl)ethyl]triazole-4-carboxylic acid is Cc1ccc(CCc2c(C(=O)O)nnn2CCO)cc1.
What is the InChIKey of 1-(2-hydroxyethyl)-5-[2-(4-methylphenyl)ethyl]triazole-4-carboxylic acid?
The InChIKey is WDCQRAWNYLLFTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O3/c1-10-2-4-11(5-3-10)6-7-12-13(14(19)20)15-16-17(12)8-9-18/h2-5,18H,6-9H2,1H3,(H,19,20).
What are the key properties of 1-(2-hydroxyethyl)-5-[2-(4-methylphenyl)ethyl]triazole-4-carboxylic acid?
1-(2-hydroxyethyl)-5-[2-(4-methylphenyl)ethyl]triazole-4-carboxylic acid has a molecular weight of 275.31 g/mol, XLogP of 1.06, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-hydroxyethyl)-5-[2-(4-methylphenyl)ethyl]triazole-4-carboxylic acid is sourced from PubChem (CID 82209910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).