1-[3-(4-ethoxyphenoxy)propyl]-5-methyltriazole-4-carboxylic acid

C15H19N3O4 — CID 82224224

IUPAC1-[3-(4-ethoxyphenoxy)propyl]-5-methyltriazole-4-carboxylic acid
SMILESCCOc1ccc(OCCCn2nnc(C(=O)O)c2C)cc1
InChIInChI=1S/C15H19N3O4/c1-3-21-12-5-7-13(8-6-12)22-10-4-9-18-11(2)14(15(19)20)16-17-18/h5-8H,3-4,9-10H2,1-2H3,(H,19,20)
InChIKeyCRDLEQPIHSNQGO-UHFFFAOYSA-N
MW305.33 g/mol
LogP2.15
Rot. Bonds8

About 1-[3-(4-ethoxyphenoxy)propyl]-5-methyltriazole-4-carboxylic acid

1-[3-(4-ethoxyphenoxy)propyl]-5-methyltriazole-4-carboxylic acid (PubChem CID 82224224) has the molecular formula C15H19N3O4 and a molecular weight of 305.33 g/mol. Its IUPAC name is 1-[3-(4-ethoxyphenoxy)propyl]-5-methyltriazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[3-(4-ethoxyphenoxy)propyl]-5-methyltriazole-4-carboxylic acid
PubChem CID82224224
Molecular FormulaC15H19N3O4
Molecular Weight305.33 g/mol
Exact Mass305.14
IUPAC Name1-[3-(4-ethoxyphenoxy)propyl]-5-methyltriazole-4-carboxylic acid
SMILESCCOc1ccc(OCCCn2nnc(C(=O)O)c2C)cc1
InChIInChI=1S/C15H19N3O4/c1-3-21-12-5-7-13(8-6-12)22-10-4-9-18-11(2)14(15(19)20)16-17-18/h5-8H,3-4,9-10H2,1-2H3,(H,19,20)
InChIKeyCRDLEQPIHSNQGO-UHFFFAOYSA-N
XLogP2.15
TPSA86.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.33
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-[2-(4-methoxyphenoxy)ethyl]-5-methyltriazole-4-carboxylic acid
CID 62055401
1-[3-(3-ethylphenoxy)propyl]-5-methyltriazole-4-carboxylic acid
CID 82224203
1-[2-(3,4-dimethylphenoxy)ethyl]-5-methyltriazole-4-carboxylic acid
CID 82224228
5-methyl-1-[3-(3-propan-2-ylphenoxy)propyl]triazole-4-carboxylic acid
CID 82224215
1-decyl-5-methyltriazole-4-carboxylic acid
CID 55049001
3-[1-[3-(4-methoxyphenoxy)propyl]-5-methyltriazol-4-yl]propanoic acid
CID 94945234
5-[(4-ethoxyphenyl)methyl]-1-(2-hydroxyethyl)triazole-4-carboxylic acid
CID 82209886
1-hexyl-5-(2-phenoxyethyl)triazole-4-carboxylic acid
CID 94944045
5-ethyl-1-[2-(4-fluorophenoxy)ethyl]triazole-4-carboxylic acid
CID 62060104
1-[2-(2,5-dimethylphenoxy)ethyl]-5-methyltriazole-4-carboxylic acid
CID 62054182
1-benzyl-5-(4-ethoxyphenyl)triazole-4-carboxylic acid
CID 114985462
5-tert-butyl-1-[3-(3-methylphenoxy)propyl]triazole-4-carboxylic acid
CID 94945157

Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-ethoxyphenoxy)propyl]-5-methyltriazole-4-carboxylic acid?
The IUPAC name of 1-[3-(4-ethoxyphenoxy)propyl]-5-methyltriazole-4-carboxylic acid (CID 82224224) is 1-[3-(4-ethoxyphenoxy)propyl]-5-methyltriazole-4-carboxylic acid.
What is the SMILES notation for 1-[3-(4-ethoxyphenoxy)propyl]-5-methyltriazole-4-carboxylic acid?
The canonical SMILES for 1-[3-(4-ethoxyphenoxy)propyl]-5-methyltriazole-4-carboxylic acid is CCOc1ccc(OCCCn2nnc(C(=O)O)c2C)cc1.
What is the InChIKey of 1-[3-(4-ethoxyphenoxy)propyl]-5-methyltriazole-4-carboxylic acid?
The InChIKey is CRDLEQPIHSNQGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O4/c1-3-21-12-5-7-13(8-6-12)22-10-4-9-18-11(2)14(15(19)20)16-17-18/h5-8H,3-4,9-10H2,1-2H3,(H,19,20).
What are the key properties of 1-[3-(4-ethoxyphenoxy)propyl]-5-methyltriazole-4-carboxylic acid?
1-[3-(4-ethoxyphenoxy)propyl]-5-methyltriazole-4-carboxylic acid has a molecular weight of 305.33 g/mol, XLogP of 2.15, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-ethoxyphenoxy)propyl]-5-methyltriazole-4-carboxylic acid is sourced from PubChem (CID 82224224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).