1-(3-phenylpropyl)triazole-4-carboxylic acid

C12H13N3O2 — CID 55135490

IUPAC1-(3-phenylpropyl)triazole-4-carboxylic acid
SMILESO=C(O)c1cn(CCCc2ccccc2)nn1
InChIInChI=1S/C12H13N3O2/c16-12(17)11-9-15(14-13-11)8-4-7-10-5-2-1-3-6-10/h1-3,5-6,9H,4,7-8H2,(H,16,17)
InChIKeyMIEIJOAZGGNKCC-UHFFFAOYSA-N
MW231.26 g/mol
LogP1.61
Rot. Bonds5

About 1-(3-phenylpropyl)triazole-4-carboxylic acid

1-(3-phenylpropyl)triazole-4-carboxylic acid (PubChem CID 55135490) has the molecular formula C12H13N3O2 and a molecular weight of 231.26 g/mol. Its IUPAC name is 1-(3-phenylpropyl)triazole-4-carboxylic acid.

Molecular Properties

Compound Name1-(3-phenylpropyl)triazole-4-carboxylic acid
PubChem CID55135490
Molecular FormulaC12H13N3O2
Molecular Weight231.26 g/mol
Exact Mass231.10
IUPAC Name1-(3-phenylpropyl)triazole-4-carboxylic acid
SMILESO=C(O)c1cn(CCCc2ccccc2)nn1
InChIInChI=1S/C12H13N3O2/c16-12(17)11-9-15(14-13-11)8-4-7-10-5-2-1-3-6-10/h1-3,5-6,9H,4,7-8H2,(H,16,17)
InChIKeyMIEIJOAZGGNKCC-UHFFFAOYSA-N
XLogP1.61
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.26
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(3-phenylpropyl)triazole-4-carboxylic acid?
The IUPAC name of 1-(3-phenylpropyl)triazole-4-carboxylic acid (CID 55135490) is 1-(3-phenylpropyl)triazole-4-carboxylic acid.
What is the SMILES notation for 1-(3-phenylpropyl)triazole-4-carboxylic acid?
The canonical SMILES for 1-(3-phenylpropyl)triazole-4-carboxylic acid is O=C(O)c1cn(CCCc2ccccc2)nn1.
What is the InChIKey of 1-(3-phenylpropyl)triazole-4-carboxylic acid?
The InChIKey is MIEIJOAZGGNKCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O2/c16-12(17)11-9-15(14-13-11)8-4-7-10-5-2-1-3-6-10/h1-3,5-6,9H,4,7-8H2,(H,16,17).
What are the key properties of 1-(3-phenylpropyl)triazole-4-carboxylic acid?
1-(3-phenylpropyl)triazole-4-carboxylic acid has a molecular weight of 231.26 g/mol, XLogP of 1.61, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-phenylpropyl)triazole-4-carboxylic acid is sourced from PubChem (CID 55135490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).