5-[1-(2,5-dimethylphenyl)triazol-4-yl]pentanoic acid

C15H19N3O2 — CID 104538558

IUPAC5-[1-(2,5-dimethylphenyl)triazol-4-yl]pentanoic acid
SMILESCc1ccc(C)c(-n2cc(CCCCC(=O)O)nn2)c1
InChIInChI=1S/C15H19N3O2/c1-11-7-8-12(2)14(9-11)18-10-13(16-17-18)5-3-4-6-15(19)20/h7-10H,3-6H2,1-2H3,(H,19,20)
InChIKeyKXAOOIXUVDXMEC-UHFFFAOYSA-N
MW273.34 g/mol
LogP2.68
Rot. Bonds6

About 5-[1-(2,5-dimethylphenyl)triazol-4-yl]pentanoic acid

5-[1-(2,5-dimethylphenyl)triazol-4-yl]pentanoic acid (PubChem CID 104538558) has the molecular formula C15H19N3O2 and a molecular weight of 273.34 g/mol. Its IUPAC name is 5-[1-(2,5-dimethylphenyl)triazol-4-yl]pentanoic acid.

Molecular Properties

Compound Name5-[1-(2,5-dimethylphenyl)triazol-4-yl]pentanoic acid
PubChem CID104538558
Molecular FormulaC15H19N3O2
Molecular Weight273.34 g/mol
Exact Mass273.15
IUPAC Name5-[1-(2,5-dimethylphenyl)triazol-4-yl]pentanoic acid
SMILESCc1ccc(C)c(-n2cc(CCCCC(=O)O)nn2)c1
InChIInChI=1S/C15H19N3O2/c1-11-7-8-12(2)14(9-11)18-10-13(16-17-18)5-3-4-6-15(19)20/h7-10H,3-6H2,1-2H3,(H,19,20)
InChIKeyKXAOOIXUVDXMEC-UHFFFAOYSA-N
XLogP2.68
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.34
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[1-(2,5-dimethylphenyl)triazol-4-yl]pentanoic acid?
The IUPAC name of 5-[1-(2,5-dimethylphenyl)triazol-4-yl]pentanoic acid (CID 104538558) is 5-[1-(2,5-dimethylphenyl)triazol-4-yl]pentanoic acid.
What is the SMILES notation for 5-[1-(2,5-dimethylphenyl)triazol-4-yl]pentanoic acid?
The canonical SMILES for 5-[1-(2,5-dimethylphenyl)triazol-4-yl]pentanoic acid is Cc1ccc(C)c(-n2cc(CCCCC(=O)O)nn2)c1.
What is the InChIKey of 5-[1-(2,5-dimethylphenyl)triazol-4-yl]pentanoic acid?
The InChIKey is KXAOOIXUVDXMEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O2/c1-11-7-8-12(2)14(9-11)18-10-13(16-17-18)5-3-4-6-15(19)20/h7-10H,3-6H2,1-2H3,(H,19,20).
What are the key properties of 5-[1-(2,5-dimethylphenyl)triazol-4-yl]pentanoic acid?
5-[1-(2,5-dimethylphenyl)triazol-4-yl]pentanoic acid has a molecular weight of 273.34 g/mol, XLogP of 2.68, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(2,5-dimethylphenyl)triazol-4-yl]pentanoic acid is sourced from PubChem (CID 104538558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).