5-[1-(4-bromo-3,5-dimethylphenyl)triazol-4-yl]pentanoic acid

C15H18BrN3O2 — CID 107575510

IUPAC5-[1-(4-bromo-3,5-dimethylphenyl)triazol-4-yl]pentanoic acid
SMILESCc1cc(-n2cc(CCCCC(=O)O)nn2)cc(C)c1Br
InChIInChI=1S/C15H18BrN3O2/c1-10-7-13(8-11(2)15(10)16)19-9-12(17-18-19)5-3-4-6-14(20)21/h7-9H,3-6H2,1-2H3,(H,20,21)
InChIKeyKHCBRBGXAVTEIK-UHFFFAOYSA-N
MW352.23 g/mol
LogP3.44
Rot. Bonds6

About 5-[1-(4-bromo-3,5-dimethylphenyl)triazol-4-yl]pentanoic acid

5-[1-(4-bromo-3,5-dimethylphenyl)triazol-4-yl]pentanoic acid (PubChem CID 107575510) has the molecular formula C15H18BrN3O2 and a molecular weight of 352.23 g/mol. Its IUPAC name is 5-[1-(4-bromo-3,5-dimethylphenyl)triazol-4-yl]pentanoic acid.

Molecular Properties

Compound Name5-[1-(4-bromo-3,5-dimethylphenyl)triazol-4-yl]pentanoic acid
PubChem CID107575510
Molecular FormulaC15H18BrN3O2
Molecular Weight352.23 g/mol
Exact Mass351.06
IUPAC Name5-[1-(4-bromo-3,5-dimethylphenyl)triazol-4-yl]pentanoic acid
SMILESCc1cc(-n2cc(CCCCC(=O)O)nn2)cc(C)c1Br
InChIInChI=1S/C15H18BrN3O2/c1-10-7-13(8-11(2)15(10)16)19-9-12(17-18-19)5-3-4-6-14(20)21/h7-9H,3-6H2,1-2H3,(H,20,21)
InChIKeyKHCBRBGXAVTEIK-UHFFFAOYSA-N
XLogP3.44
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.23
LogP ≤ 53.44
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-(4-bromo-3,5-dimethylphenyl)triazol-4-yl]pentanoic acid?
The IUPAC name of 5-[1-(4-bromo-3,5-dimethylphenyl)triazol-4-yl]pentanoic acid (CID 107575510) is 5-[1-(4-bromo-3,5-dimethylphenyl)triazol-4-yl]pentanoic acid.
What is the SMILES notation for 5-[1-(4-bromo-3,5-dimethylphenyl)triazol-4-yl]pentanoic acid?
The canonical SMILES for 5-[1-(4-bromo-3,5-dimethylphenyl)triazol-4-yl]pentanoic acid is Cc1cc(-n2cc(CCCCC(=O)O)nn2)cc(C)c1Br.
What is the InChIKey of 5-[1-(4-bromo-3,5-dimethylphenyl)triazol-4-yl]pentanoic acid?
The InChIKey is KHCBRBGXAVTEIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18BrN3O2/c1-10-7-13(8-11(2)15(10)16)19-9-12(17-18-19)5-3-4-6-14(20)21/h7-9H,3-6H2,1-2H3,(H,20,21).
What are the key properties of 5-[1-(4-bromo-3,5-dimethylphenyl)triazol-4-yl]pentanoic acid?
5-[1-(4-bromo-3,5-dimethylphenyl)triazol-4-yl]pentanoic acid has a molecular weight of 352.23 g/mol, XLogP of 3.44, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(4-bromo-3,5-dimethylphenyl)triazol-4-yl]pentanoic acid is sourced from PubChem (CID 107575510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).