1-(carboxymethyl)-5-(2-phenylethyl)triazole-4-carboxylic acid

C13H13N3O4 — CID 82202366

IUPAC1-(carboxymethyl)-5-(2-phenylethyl)triazole-4-carboxylic acid
SMILESO=C(O)Cn1nnc(C(=O)O)c1CCc1ccccc1
InChIInChI=1S/C13H13N3O4/c17-11(18)8-16-10(12(13(19)20)14-15-16)7-6-9-4-2-1-3-5-9/h1-5H,6-8H2,(H,17,18)(H,19,20)
InChIKeyVUDKMPDVTWTYEE-UHFFFAOYSA-N
MW275.26 g/mol
LogP0.85
Rot. Bonds6

About 1-(carboxymethyl)-5-(2-phenylethyl)triazole-4-carboxylic acid

1-(carboxymethyl)-5-(2-phenylethyl)triazole-4-carboxylic acid (PubChem CID 82202366) has the molecular formula C13H13N3O4 and a molecular weight of 275.26 g/mol. Its IUPAC name is 1-(carboxymethyl)-5-(2-phenylethyl)triazole-4-carboxylic acid.

Molecular Properties

Compound Name1-(carboxymethyl)-5-(2-phenylethyl)triazole-4-carboxylic acid
PubChem CID82202366
Molecular FormulaC13H13N3O4
Molecular Weight275.26 g/mol
Exact Mass275.09
IUPAC Name1-(carboxymethyl)-5-(2-phenylethyl)triazole-4-carboxylic acid
SMILESO=C(O)Cn1nnc(C(=O)O)c1CCc1ccccc1
InChIInChI=1S/C13H13N3O4/c17-11(18)8-16-10(12(13(19)20)14-15-16)7-6-9-4-2-1-3-5-9/h1-5H,6-8H2,(H,17,18)(H,19,20)
InChIKeyVUDKMPDVTWTYEE-UHFFFAOYSA-N
XLogP0.85
TPSA105.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.26
LogP ≤ 50.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-(3-carboxypropyl)-5-(2-phenylethyl)triazole-4-carboxylic acid
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5-(2-phenylethyl)-1-(2-pyrrolidin-1-ylethyl)triazole-4-carboxylic acid
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1-(carboxymethyl)-5-(phenoxymethyl)triazole-4-carboxylic acid
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5-ethyl-1-(4-phenylbutyl)triazole-4-carboxylic acid
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1-(1-carboxyethyl)-5-(2-phenylethyl)triazole-4-carboxylic acid
CID 82202367
1-(2-hydroxyethyl)-5-[2-(4-methylphenyl)ethyl]triazole-4-carboxylic acid
CID 82209910
1-(5-methyl-1,3,4-thiadiazol-2-yl)-5-(2-phenylethyl)triazole-4-carboxylic acid
CID 94962702
5-benzyl-1-ethyltriazole-4-carboxylic acid
CID 82207159
1-(carboxymethyl)-5-(2-methylpropyl)triazole-4-carboxylic acid
CID 82202252
5-(2-aminoethyl)-1-(2-anilino-2-oxoethyl)triazole-4-carboxylic acid
CID 103118960
5-benzyl-1-bromotriazole-4-carboxylic acid
CID 156756339
5-benzyl-1-(cyanomethyl)triazole-4-carboxylic acid
CID 82206336

Frequently Asked Questions

What is the IUPAC name of 1-(carboxymethyl)-5-(2-phenylethyl)triazole-4-carboxylic acid?
The IUPAC name of 1-(carboxymethyl)-5-(2-phenylethyl)triazole-4-carboxylic acid (CID 82202366) is 1-(carboxymethyl)-5-(2-phenylethyl)triazole-4-carboxylic acid.
What is the SMILES notation for 1-(carboxymethyl)-5-(2-phenylethyl)triazole-4-carboxylic acid?
The canonical SMILES for 1-(carboxymethyl)-5-(2-phenylethyl)triazole-4-carboxylic acid is O=C(O)Cn1nnc(C(=O)O)c1CCc1ccccc1.
What is the InChIKey of 1-(carboxymethyl)-5-(2-phenylethyl)triazole-4-carboxylic acid?
The InChIKey is VUDKMPDVTWTYEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O4/c17-11(18)8-16-10(12(13(19)20)14-15-16)7-6-9-4-2-1-3-5-9/h1-5H,6-8H2,(H,17,18)(H,19,20).
What are the key properties of 1-(carboxymethyl)-5-(2-phenylethyl)triazole-4-carboxylic acid?
1-(carboxymethyl)-5-(2-phenylethyl)triazole-4-carboxylic acid has a molecular weight of 275.26 g/mol, XLogP of 0.85, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(carboxymethyl)-5-(2-phenylethyl)triazole-4-carboxylic acid is sourced from PubChem (CID 82202366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).