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

C14H15N3O4 — CID 82202367

IUPAC1-(1-carboxyethyl)-5-(2-phenylethyl)triazole-4-carboxylic acid
SMILESCC(C(=O)O)n1nnc(C(=O)O)c1CCc1ccccc1
InChIInChI=1S/C14H15N3O4/c1-9(13(18)19)17-11(12(14(20)21)15-16-17)8-7-10-5-3-2-4-6-10/h2-6,9H,7-8H2,1H3,(H,18,19)(H,20,21)
InChIKeyDYLDUGHKDUZZNU-UHFFFAOYSA-N
MW289.29 g/mol
LogP1.41
Rot. Bonds6

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

1-(1-carboxyethyl)-5-(2-phenylethyl)triazole-4-carboxylic acid (PubChem CID 82202367) has the molecular formula C14H15N3O4 and a molecular weight of 289.29 g/mol. Its IUPAC name is 1-(1-carboxyethyl)-5-(2-phenylethyl)triazole-4-carboxylic acid.

Molecular Properties

Compound Name1-(1-carboxyethyl)-5-(2-phenylethyl)triazole-4-carboxylic acid
PubChem CID82202367
Molecular FormulaC14H15N3O4
Molecular Weight289.29 g/mol
Exact Mass289.11
IUPAC Name1-(1-carboxyethyl)-5-(2-phenylethyl)triazole-4-carboxylic acid
SMILESCC(C(=O)O)n1nnc(C(=O)O)c1CCc1ccccc1
InChIInChI=1S/C14H15N3O4/c1-9(13(18)19)17-11(12(14(20)21)15-16-17)8-7-10-5-3-2-4-6-10/h2-6,9H,7-8H2,1H3,(H,18,19)(H,20,21)
InChIKeyDYLDUGHKDUZZNU-UHFFFAOYSA-N
XLogP1.41
TPSA105.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.29
LogP ≤ 51.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-(carboxymethyl)-5-(2-phenylethyl)triazole-4-carboxylic acid
CID 82202366
5-benzyl-1-(1-carboxypropyl)triazole-4-carboxylic acid
CID 82202358
1-[carboxy(phenyl)methyl]-5-(2-methylpropyl)triazole-4-carboxylic acid
CID 82204262
1-(3-carboxypropyl)-5-(2-phenylethyl)triazole-4-carboxylic acid
CID 82211982
1-(5-methyl-1,3,4-thiadiazol-2-yl)-5-(2-phenylethyl)triazole-4-carboxylic acid
CID 94962702
5-(2-methylpropyl)-1-(1-phenylethyl)triazole-4-carboxylic acid
CID 82206153
1-[1-(methylamino)-1-oxopropan-2-yl]-5-propyltriazole-4-carboxylic acid
CID 55030098
5-(2-phenylethyl)-1-(2-pyrrolidin-1-ylethyl)triazole-4-carboxylic acid
CID 94946159
5-(3-aminophenyl)-1-(1-carboxyethyl)triazole-4-carboxylic acid
CID 82202489
1-[1-oxo-1-(propylamino)propan-2-yl]-5-propyltriazole-4-carboxylic acid
CID 62053727
5-ethyl-1-(4-phenylbutyl)triazole-4-carboxylic acid
CID 114334537
1-[1-(carbamoylamino)-1-oxopropan-2-yl]-5-propyltriazole-4-carboxylic acid
CID 62053728

Frequently Asked Questions

What is the IUPAC name of 1-(1-carboxyethyl)-5-(2-phenylethyl)triazole-4-carboxylic acid?
The IUPAC name of 1-(1-carboxyethyl)-5-(2-phenylethyl)triazole-4-carboxylic acid (CID 82202367) is 1-(1-carboxyethyl)-5-(2-phenylethyl)triazole-4-carboxylic acid.
What is the SMILES notation for 1-(1-carboxyethyl)-5-(2-phenylethyl)triazole-4-carboxylic acid?
The canonical SMILES for 1-(1-carboxyethyl)-5-(2-phenylethyl)triazole-4-carboxylic acid is CC(C(=O)O)n1nnc(C(=O)O)c1CCc1ccccc1.
What is the InChIKey of 1-(1-carboxyethyl)-5-(2-phenylethyl)triazole-4-carboxylic acid?
The InChIKey is DYLDUGHKDUZZNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O4/c1-9(13(18)19)17-11(12(14(20)21)15-16-17)8-7-10-5-3-2-4-6-10/h2-6,9H,7-8H2,1H3,(H,18,19)(H,20,21).
What are the key properties of 1-(1-carboxyethyl)-5-(2-phenylethyl)triazole-4-carboxylic acid?
1-(1-carboxyethyl)-5-(2-phenylethyl)triazole-4-carboxylic acid has a molecular weight of 289.29 g/mol, XLogP of 1.41, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-carboxyethyl)-5-(2-phenylethyl)triazole-4-carboxylic acid is sourced from PubChem (CID 82202367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).