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

C13H13Br2N3O2 — CID 104538602

IUPAC5-[1-(2,4-dibromophenyl)triazol-4-yl]pentanoic acid
SMILESO=C(O)CCCCc1cn(-c2ccc(Br)cc2Br)nn1
InChIInChI=1S/C13H13Br2N3O2/c14-9-5-6-12(11(15)7-9)18-8-10(16-17-18)3-1-2-4-13(19)20/h5-8H,1-4H2,(H,19,20)
InChIKeyDHGQMIRPOPAVOK-UHFFFAOYSA-N
MW403.07 g/mol
LogP3.59
Rot. Bonds6

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

5-[1-(2,4-dibromophenyl)triazol-4-yl]pentanoic acid (PubChem CID 104538602) has the molecular formula C13H13Br2N3O2 and a molecular weight of 403.07 g/mol. Its IUPAC name is 5-[1-(2,4-dibromophenyl)triazol-4-yl]pentanoic acid.

Molecular Properties

Compound Name5-[1-(2,4-dibromophenyl)triazol-4-yl]pentanoic acid
PubChem CID104538602
Molecular FormulaC13H13Br2N3O2
Molecular Weight403.07 g/mol
Exact Mass400.94
IUPAC Name5-[1-(2,4-dibromophenyl)triazol-4-yl]pentanoic acid
SMILESO=C(O)CCCCc1cn(-c2ccc(Br)cc2Br)nn1
InChIInChI=1S/C13H13Br2N3O2/c14-9-5-6-12(11(15)7-9)18-8-10(16-17-18)3-1-2-4-13(19)20/h5-8H,1-4H2,(H,19,20)
InChIKeyDHGQMIRPOPAVOK-UHFFFAOYSA-N
XLogP3.59
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.07
LogP ≤ 53.59
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-(2,4-dibromophenyl)triazol-4-yl]pentanoic acid?
The IUPAC name of 5-[1-(2,4-dibromophenyl)triazol-4-yl]pentanoic acid (CID 104538602) is 5-[1-(2,4-dibromophenyl)triazol-4-yl]pentanoic acid.
What is the SMILES notation for 5-[1-(2,4-dibromophenyl)triazol-4-yl]pentanoic acid?
The canonical SMILES for 5-[1-(2,4-dibromophenyl)triazol-4-yl]pentanoic acid is O=C(O)CCCCc1cn(-c2ccc(Br)cc2Br)nn1.
What is the InChIKey of 5-[1-(2,4-dibromophenyl)triazol-4-yl]pentanoic acid?
The InChIKey is DHGQMIRPOPAVOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13Br2N3O2/c14-9-5-6-12(11(15)7-9)18-8-10(16-17-18)3-1-2-4-13(19)20/h5-8H,1-4H2,(H,19,20).
What are the key properties of 5-[1-(2,4-dibromophenyl)triazol-4-yl]pentanoic acid?
5-[1-(2,4-dibromophenyl)triazol-4-yl]pentanoic acid has a molecular weight of 403.07 g/mol, XLogP of 3.59, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(2,4-dibromophenyl)triazol-4-yl]pentanoic acid is sourced from PubChem (CID 104538602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).