5-[1-[(4-bromophenyl)methyl]triazol-4-yl]pentanoic acid

C14H16BrN3O2 — CID 104538776

IUPAC5-[1-[(4-bromophenyl)methyl]triazol-4-yl]pentanoic acid
SMILESO=C(O)CCCCc1cn(Cc2ccc(Br)cc2)nn1
InChIInChI=1S/C14H16BrN3O2/c15-12-7-5-11(6-8-12)9-18-10-13(16-17-18)3-1-2-4-14(19)20/h5-8,10H,1-4,9H2,(H,19,20)
InChIKeyUBBARMAFLFIDCV-UHFFFAOYSA-N
MW338.20 g/mol
LogP2.89
Rot. Bonds7

About 5-[1-[(4-bromophenyl)methyl]triazol-4-yl]pentanoic acid

5-[1-[(4-bromophenyl)methyl]triazol-4-yl]pentanoic acid (PubChem CID 104538776) has the molecular formula C14H16BrN3O2 and a molecular weight of 338.20 g/mol. Its IUPAC name is 5-[1-[(4-bromophenyl)methyl]triazol-4-yl]pentanoic acid.

Molecular Properties

Compound Name5-[1-[(4-bromophenyl)methyl]triazol-4-yl]pentanoic acid
PubChem CID104538776
Molecular FormulaC14H16BrN3O2
Molecular Weight338.20 g/mol
Exact Mass337.04
IUPAC Name5-[1-[(4-bromophenyl)methyl]triazol-4-yl]pentanoic acid
SMILESO=C(O)CCCCc1cn(Cc2ccc(Br)cc2)nn1
InChIInChI=1S/C14H16BrN3O2/c15-12-7-5-11(6-8-12)9-18-10-13(16-17-18)3-1-2-4-14(19)20/h5-8,10H,1-4,9H2,(H,19,20)
InChIKeyUBBARMAFLFIDCV-UHFFFAOYSA-N
XLogP2.89
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.20
LogP ≤ 52.89
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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Related Compounds

5-[1-[(4-ethylphenyl)methyl]triazol-4-yl]pentanoic acid
CID 104538791
5-[1-[(4-fluorophenyl)methyl]triazol-4-yl]pentanoic acid
CID 104538706
5-[1-[(5-bromo-2-fluorophenyl)methyl]triazol-4-yl]pentanoic acid
CID 104538718
5-(1-benzyltriazol-4-yl)pentanoic acid;5-(2H-triazol-4-yl)pentanoic acid
CID 159838182
3-[1-[[4-(hydroxymethyl)phenyl]methyl]triazol-4-yl]propanoic acid
CID 107460775
5-[1-[(2-bromo-5-fluorophenyl)methyl]triazol-4-yl]pentanoic acid
CID 104538896
3-[1-[(3-bromophenyl)methyl]triazol-4-yl]propanoic acid
CID 107460638
3-[1-(pyridin-4-ylmethyl)triazol-4-yl]propanoic acid
CID 107460588
5-[1-[(2,3-dichlorophenyl)methyl]triazol-4-yl]pentanoic acid
CID 107309540
5-[1-[(2,5-dichlorophenyl)methyl]triazol-4-yl]pentanoic acid
CID 104538723
4-(1-benzyltriazol-4-yl)butanoic acid;4-(2H-triazol-4-yl)butanoic acid
CID 90219338
5-[1-(3-phenylpropyl)triazol-4-yl]pentanoic acid
CID 104538750

Frequently Asked Questions

What is the IUPAC name of 5-[1-[(4-bromophenyl)methyl]triazol-4-yl]pentanoic acid?
The IUPAC name of 5-[1-[(4-bromophenyl)methyl]triazol-4-yl]pentanoic acid (CID 104538776) is 5-[1-[(4-bromophenyl)methyl]triazol-4-yl]pentanoic acid.
What is the SMILES notation for 5-[1-[(4-bromophenyl)methyl]triazol-4-yl]pentanoic acid?
The canonical SMILES for 5-[1-[(4-bromophenyl)methyl]triazol-4-yl]pentanoic acid is O=C(O)CCCCc1cn(Cc2ccc(Br)cc2)nn1.
What is the InChIKey of 5-[1-[(4-bromophenyl)methyl]triazol-4-yl]pentanoic acid?
The InChIKey is UBBARMAFLFIDCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrN3O2/c15-12-7-5-11(6-8-12)9-18-10-13(16-17-18)3-1-2-4-14(19)20/h5-8,10H,1-4,9H2,(H,19,20).
What are the key properties of 5-[1-[(4-bromophenyl)methyl]triazol-4-yl]pentanoic acid?
5-[1-[(4-bromophenyl)methyl]triazol-4-yl]pentanoic acid has a molecular weight of 338.20 g/mol, XLogP of 2.89, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-[(4-bromophenyl)methyl]triazol-4-yl]pentanoic acid is sourced from PubChem (CID 104538776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).