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

C14H15N3O4 — CID 62060234

IUPAC1-[(5-acetyl-2-ethoxyphenyl)methyl]triazole-4-carboxylic acid
SMILESCCOc1ccc(C(C)=O)cc1Cn1cc(C(=O)O)nn1
InChIInChI=1S/C14H15N3O4/c1-3-21-13-5-4-10(9(2)18)6-11(13)7-17-8-12(14(19)20)15-16-17/h4-6,8H,3,7H2,1-2H3,(H,19,20)
InChIKeyXVWRSWHAJUAKDA-UHFFFAOYSA-N
MW289.29 g/mol
LogP1.63
Rot. Bonds6

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

1-[(5-acetyl-2-ethoxyphenyl)methyl]triazole-4-carboxylic acid (PubChem CID 62060234) has the molecular formula C14H15N3O4 and a molecular weight of 289.29 g/mol. Its IUPAC name is 1-[(5-acetyl-2-ethoxyphenyl)methyl]triazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[(5-acetyl-2-ethoxyphenyl)methyl]triazole-4-carboxylic acid
PubChem CID62060234
Molecular FormulaC14H15N3O4
Molecular Weight289.29 g/mol
Exact Mass289.11
IUPAC Name1-[(5-acetyl-2-ethoxyphenyl)methyl]triazole-4-carboxylic acid
SMILESCCOc1ccc(C(C)=O)cc1Cn1cc(C(=O)O)nn1
InChIInChI=1S/C14H15N3O4/c1-3-21-13-5-4-10(9(2)18)6-11(13)7-17-8-12(14(19)20)15-16-17/h4-6,8H,3,7H2,1-2H3,(H,19,20)
InChIKeyXVWRSWHAJUAKDA-UHFFFAOYSA-N
XLogP1.63
TPSA94.31 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.29
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[(5-acetyl-2-ethoxyphenyl)methyl]triazole-4-carboxylic acid?
The IUPAC name of 1-[(5-acetyl-2-ethoxyphenyl)methyl]triazole-4-carboxylic acid (CID 62060234) is 1-[(5-acetyl-2-ethoxyphenyl)methyl]triazole-4-carboxylic acid.
What is the SMILES notation for 1-[(5-acetyl-2-ethoxyphenyl)methyl]triazole-4-carboxylic acid?
The canonical SMILES for 1-[(5-acetyl-2-ethoxyphenyl)methyl]triazole-4-carboxylic acid is CCOc1ccc(C(C)=O)cc1Cn1cc(C(=O)O)nn1.
What is the InChIKey of 1-[(5-acetyl-2-ethoxyphenyl)methyl]triazole-4-carboxylic acid?
The InChIKey is XVWRSWHAJUAKDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O4/c1-3-21-13-5-4-10(9(2)18)6-11(13)7-17-8-12(14(19)20)15-16-17/h4-6,8H,3,7H2,1-2H3,(H,19,20).
What are the key properties of 1-[(5-acetyl-2-ethoxyphenyl)methyl]triazole-4-carboxylic acid?
1-[(5-acetyl-2-ethoxyphenyl)methyl]triazole-4-carboxylic acid has a molecular weight of 289.29 g/mol, XLogP of 1.63, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-acetyl-2-ethoxyphenyl)methyl]triazole-4-carboxylic acid is sourced from PubChem (CID 62060234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).