1-(3-carboxypropyl)-5-(2-phenylethyl)triazole-4-carboxylic acid

C15H17N3O4 — CID 82211982

IUPAC1-(3-carboxypropyl)-5-(2-phenylethyl)triazole-4-carboxylic acid
SMILESO=C(O)CCCn1nnc(C(=O)O)c1CCc1ccccc1
InChIInChI=1S/C15H17N3O4/c19-13(20)7-4-10-18-12(14(15(21)22)16-17-18)9-8-11-5-2-1-3-6-11/h1-3,5-6H,4,7-10H2,(H,19,20)(H,21,22)
InChIKeyCSUYYMYZIPSUFY-UHFFFAOYSA-N
MW303.32 g/mol
LogP1.63
Rot. Bonds8

About 1-(3-carboxypropyl)-5-(2-phenylethyl)triazole-4-carboxylic acid

1-(3-carboxypropyl)-5-(2-phenylethyl)triazole-4-carboxylic acid (PubChem CID 82211982) has the molecular formula C15H17N3O4 and a molecular weight of 303.32 g/mol. Its IUPAC name is 1-(3-carboxypropyl)-5-(2-phenylethyl)triazole-4-carboxylic acid.

Molecular Properties

Compound Name1-(3-carboxypropyl)-5-(2-phenylethyl)triazole-4-carboxylic acid
PubChem CID82211982
Molecular FormulaC15H17N3O4
Molecular Weight303.32 g/mol
Exact Mass303.12
IUPAC Name1-(3-carboxypropyl)-5-(2-phenylethyl)triazole-4-carboxylic acid
SMILESO=C(O)CCCn1nnc(C(=O)O)c1CCc1ccccc1
InChIInChI=1S/C15H17N3O4/c19-13(20)7-4-10-18-12(14(15(21)22)16-17-18)9-8-11-5-2-1-3-6-11/h1-3,5-6H,4,7-10H2,(H,19,20)(H,21,22)
InChIKeyCSUYYMYZIPSUFY-UHFFFAOYSA-N
XLogP1.63
TPSA105.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.32
LogP ≤ 51.63
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-(2-phenylethyl)-1-(2-pyrrolidin-1-ylethyl)triazole-4-carboxylic acid
CID 94946159
5-ethyl-1-(4-phenylbutyl)triazole-4-carboxylic acid
CID 114334537
5-butyl-1-(3-carboxypropyl)triazole-4-carboxylic acid
CID 82211959
1-(3-carboxypropyl)-5-ethyltriazole-4-carboxylic acid
CID 82211957
1-(3-carboxypropyl)-5-[(4-methoxyphenyl)methyl]triazole-4-carboxylic acid
CID 94946448
1-(2-hydroxyethyl)-5-[2-(4-methylphenyl)ethyl]triazole-4-carboxylic acid
CID 82209910
5-butyl-1-pentyltriazole-4-carboxylic acid
CID 82205585
1-(1-carboxyethyl)-5-(2-phenylethyl)triazole-4-carboxylic acid
CID 82202367
1-hexyl-5-(2-phenoxyethyl)triazole-4-carboxylic acid
CID 94944045
1-heptyl-5-propyltriazole-4-carboxylic acid
CID 62055253
5-(2-phenylethyl)-1-(3-phenylpropyl)triazole-4-carbaldehyde
CID 94944858

Frequently Asked Questions

What is the IUPAC name of 1-(3-carboxypropyl)-5-(2-phenylethyl)triazole-4-carboxylic acid?
The IUPAC name of 1-(3-carboxypropyl)-5-(2-phenylethyl)triazole-4-carboxylic acid (CID 82211982) is 1-(3-carboxypropyl)-5-(2-phenylethyl)triazole-4-carboxylic acid.
What is the SMILES notation for 1-(3-carboxypropyl)-5-(2-phenylethyl)triazole-4-carboxylic acid?
The canonical SMILES for 1-(3-carboxypropyl)-5-(2-phenylethyl)triazole-4-carboxylic acid is O=C(O)CCCn1nnc(C(=O)O)c1CCc1ccccc1.
What is the InChIKey of 1-(3-carboxypropyl)-5-(2-phenylethyl)triazole-4-carboxylic acid?
The InChIKey is CSUYYMYZIPSUFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O4/c19-13(20)7-4-10-18-12(14(15(21)22)16-17-18)9-8-11-5-2-1-3-6-11/h1-3,5-6H,4,7-10H2,(H,19,20)(H,21,22).
What are the key properties of 1-(3-carboxypropyl)-5-(2-phenylethyl)triazole-4-carboxylic acid?
1-(3-carboxypropyl)-5-(2-phenylethyl)triazole-4-carboxylic acid has a molecular weight of 303.32 g/mol, XLogP of 1.63, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-carboxypropyl)-5-(2-phenylethyl)triazole-4-carboxylic acid is sourced from PubChem (CID 82211982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).