5-(4-aminophenyl)-1-(3-hydroxybutyl)triazole-4-carboxylic acid

C13H16N4O3 — CID 102643024

IUPAC5-(4-aminophenyl)-1-(3-hydroxybutyl)triazole-4-carboxylic acid
SMILESCC(O)CCn1nnc(C(=O)O)c1-c1ccc(N)cc1
InChIInChI=1S/C13H16N4O3/c1-8(18)6-7-17-12(11(13(19)20)15-16-17)9-2-4-10(14)5-3-9/h2-5,8,18H,6-7,14H2,1H3,(H,19,20)
InChIKeyRVXDASUFCXVGAV-UHFFFAOYSA-N
MW276.30 g/mol
LogP1.00
Rot. Bonds5

About 5-(4-aminophenyl)-1-(3-hydroxybutyl)triazole-4-carboxylic acid

5-(4-aminophenyl)-1-(3-hydroxybutyl)triazole-4-carboxylic acid (PubChem CID 102643024) has the molecular formula C13H16N4O3 and a molecular weight of 276.30 g/mol. Its IUPAC name is 5-(4-aminophenyl)-1-(3-hydroxybutyl)triazole-4-carboxylic acid.

Molecular Properties

Compound Name5-(4-aminophenyl)-1-(3-hydroxybutyl)triazole-4-carboxylic acid
PubChem CID102643024
Molecular FormulaC13H16N4O3
Molecular Weight276.30 g/mol
Exact Mass276.12
IUPAC Name5-(4-aminophenyl)-1-(3-hydroxybutyl)triazole-4-carboxylic acid
SMILESCC(O)CCn1nnc(C(=O)O)c1-c1ccc(N)cc1
InChIInChI=1S/C13H16N4O3/c1-8(18)6-7-17-12(11(13(19)20)15-16-17)9-2-4-10(14)5-3-9/h2-5,8,18H,6-7,14H2,1H3,(H,19,20)
InChIKeyRVXDASUFCXVGAV-UHFFFAOYSA-N
XLogP1.00
TPSA114.26 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.30
LogP ≤ 51.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

5-(4-aminophenyl)-1-(2-methylsulfonylethyl)triazole-4-carboxylic acid
CID 102643019
5-(4-aminophenyl)-1-(2-ethylbutyl)triazole-4-carboxylic acid
CID 102642998
5-(4-fluorophenyl)-1-(3-methylbutyl)triazole-4-carboxylic acid
CID 82208170
5-(4-tert-butylphenyl)-1-propyltriazole-4-carboxylic acid
CID 82204834
ethyl 5-(4-aminophenyl)-1-butyltriazole-4-carboxylate
CID 103104793
1-(2-aminoethyl)-5-pyridin-4-yltriazole-4-carboxylic acid
CID 102645162
1-butyl-5-phenyltriazole-4-carboxylic acid
CID 82205223
1-[2-(2-methylpropoxy)ethyl]-5-phenyltriazole-4-carboxylic acid
CID 106456308
1-(carboxymethyl)-5-(4-methylphenyl)triazole-4-carboxylic acid
CID 82202327
1-(cyanomethyl)-5-(4-methylphenyl)triazole-4-carboxylic acid
CID 82206322
1-(2-carboxyethyl)-5-(4-methoxyphenyl)triazole-4-carboxylic acid
CID 82209012
1-ethyl-5-(4-fluorophenyl)triazole-4-carboxylic acid
CID 82207145

Frequently Asked Questions

What is the IUPAC name of 5-(4-aminophenyl)-1-(3-hydroxybutyl)triazole-4-carboxylic acid?
The IUPAC name of 5-(4-aminophenyl)-1-(3-hydroxybutyl)triazole-4-carboxylic acid (CID 102643024) is 5-(4-aminophenyl)-1-(3-hydroxybutyl)triazole-4-carboxylic acid.
What is the SMILES notation for 5-(4-aminophenyl)-1-(3-hydroxybutyl)triazole-4-carboxylic acid?
The canonical SMILES for 5-(4-aminophenyl)-1-(3-hydroxybutyl)triazole-4-carboxylic acid is CC(O)CCn1nnc(C(=O)O)c1-c1ccc(N)cc1.
What is the InChIKey of 5-(4-aminophenyl)-1-(3-hydroxybutyl)triazole-4-carboxylic acid?
The InChIKey is RVXDASUFCXVGAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O3/c1-8(18)6-7-17-12(11(13(19)20)15-16-17)9-2-4-10(14)5-3-9/h2-5,8,18H,6-7,14H2,1H3,(H,19,20).
What are the key properties of 5-(4-aminophenyl)-1-(3-hydroxybutyl)triazole-4-carboxylic acid?
5-(4-aminophenyl)-1-(3-hydroxybutyl)triazole-4-carboxylic acid has a molecular weight of 276.30 g/mol, XLogP of 1.00, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-aminophenyl)-1-(3-hydroxybutyl)triazole-4-carboxylic acid is sourced from PubChem (CID 102643024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).