1-(2-ethoxyethyl)-5-(2-methoxyphenyl)triazole-4-carboxylic acid

C14H17N3O4 — CID 102642660

IUPAC1-(2-ethoxyethyl)-5-(2-methoxyphenyl)triazole-4-carboxylic acid
SMILESCCOCCn1nnc(C(=O)O)c1-c1ccccc1OC
InChIInChI=1S/C14H17N3O4/c1-3-21-9-8-17-13(12(14(18)19)15-16-17)10-6-4-5-7-11(10)20-2/h4-7H,3,8-9H2,1-2H3,(H,18,19)
InChIKeyGFMKRCIAWIAANF-UHFFFAOYSA-N
MW291.31 g/mol
LogP1.69
Rot. Bonds7

About 1-(2-ethoxyethyl)-5-(2-methoxyphenyl)triazole-4-carboxylic acid

1-(2-ethoxyethyl)-5-(2-methoxyphenyl)triazole-4-carboxylic acid (PubChem CID 102642660) has the molecular formula C14H17N3O4 and a molecular weight of 291.31 g/mol. Its IUPAC name is 1-(2-ethoxyethyl)-5-(2-methoxyphenyl)triazole-4-carboxylic acid.

Molecular Properties

Compound Name1-(2-ethoxyethyl)-5-(2-methoxyphenyl)triazole-4-carboxylic acid
PubChem CID102642660
Molecular FormulaC14H17N3O4
Molecular Weight291.31 g/mol
Exact Mass291.12
IUPAC Name1-(2-ethoxyethyl)-5-(2-methoxyphenyl)triazole-4-carboxylic acid
SMILESCCOCCn1nnc(C(=O)O)c1-c1ccccc1OC
InChIInChI=1S/C14H17N3O4/c1-3-21-9-8-17-13(12(14(18)19)15-16-17)10-6-4-5-7-11(10)20-2/h4-7H,3,8-9H2,1-2H3,(H,18,19)
InChIKeyGFMKRCIAWIAANF-UHFFFAOYSA-N
XLogP1.69
TPSA86.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.31
LogP ≤ 51.69
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-methoxyethyl)-5-(2-methoxyphenyl)triazole-4-carboxylic acid
CID 102642652
1-(2,3-dihydroxypropyl)-5-(2-methoxyphenyl)triazole-4-carboxylic acid
CID 82210196
5-(2-methoxyphenyl)-1-propan-2-yltriazole-4-carboxylic acid
CID 82206744
5-(2-methoxyphenyl)-1-(oxolan-3-yl)triazole-4-carboxylic acid
CID 102642654
5-(2-bromophenyl)-1-propyltriazole-4-carboxylic acid
CID 94943882
1-[2-(2-methylpropoxy)ethyl]-5-phenyltriazole-4-carboxylic acid
CID 106456308
1-(2-ethoxyethyl)-5-(1,3,5-trimethylpyrazol-4-yl)triazole-4-carboxylic acid
CID 103119548
1-(4-methoxybutyl)-5-phenyltriazole-4-carboxylic acid
CID 102642587
[1-heptyl-5-(2-methoxyphenyl)triazol-4-yl]methanol
CID 82208051
5-(2-methoxyphenyl)-1-(3-methylphenyl)triazole-4-carboxylic acid
CID 94940466
5-(3,4-dimethoxyphenyl)-1-pentyltriazole-4-carboxylic acid
CID 94943980
1-(3-fluorophenyl)-5-(2-methoxyphenyl)triazole-4-carboxylic acid
CID 94940465

Frequently Asked Questions

What is the IUPAC name of 1-(2-ethoxyethyl)-5-(2-methoxyphenyl)triazole-4-carboxylic acid?
The IUPAC name of 1-(2-ethoxyethyl)-5-(2-methoxyphenyl)triazole-4-carboxylic acid (CID 102642660) is 1-(2-ethoxyethyl)-5-(2-methoxyphenyl)triazole-4-carboxylic acid.
What is the SMILES notation for 1-(2-ethoxyethyl)-5-(2-methoxyphenyl)triazole-4-carboxylic acid?
The canonical SMILES for 1-(2-ethoxyethyl)-5-(2-methoxyphenyl)triazole-4-carboxylic acid is CCOCCn1nnc(C(=O)O)c1-c1ccccc1OC.
What is the InChIKey of 1-(2-ethoxyethyl)-5-(2-methoxyphenyl)triazole-4-carboxylic acid?
The InChIKey is GFMKRCIAWIAANF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O4/c1-3-21-9-8-17-13(12(14(18)19)15-16-17)10-6-4-5-7-11(10)20-2/h4-7H,3,8-9H2,1-2H3,(H,18,19).
What are the key properties of 1-(2-ethoxyethyl)-5-(2-methoxyphenyl)triazole-4-carboxylic acid?
1-(2-ethoxyethyl)-5-(2-methoxyphenyl)triazole-4-carboxylic acid has a molecular weight of 291.31 g/mol, XLogP of 1.69, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-ethoxyethyl)-5-(2-methoxyphenyl)triazole-4-carboxylic acid is sourced from PubChem (CID 102642660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).