5-[1-[(2-bromo-5-fluorophenyl)methyl]triazol-4-yl]pentanoic acid

C14H15BrFN3O2 — CID 104538896

IUPAC5-[1-[(2-bromo-5-fluorophenyl)methyl]triazol-4-yl]pentanoic acid
SMILESO=C(O)CCCCc1cn(Cc2cc(F)ccc2Br)nn1
InChIInChI=1S/C14H15BrFN3O2/c15-13-6-5-11(16)7-10(13)8-19-9-12(17-18-19)3-1-2-4-14(20)21/h5-7,9H,1-4,8H2,(H,20,21)
InChIKeyFSMCOSLHJUABSU-UHFFFAOYSA-N
MW356.20 g/mol
LogP3.03
Rot. Bonds7

About 5-[1-[(2-bromo-5-fluorophenyl)methyl]triazol-4-yl]pentanoic acid

5-[1-[(2-bromo-5-fluorophenyl)methyl]triazol-4-yl]pentanoic acid (PubChem CID 104538896) has the molecular formula C14H15BrFN3O2 and a molecular weight of 356.20 g/mol. Its IUPAC name is 5-[1-[(2-bromo-5-fluorophenyl)methyl]triazol-4-yl]pentanoic acid.

Molecular Properties

Compound Name5-[1-[(2-bromo-5-fluorophenyl)methyl]triazol-4-yl]pentanoic acid
PubChem CID104538896
Molecular FormulaC14H15BrFN3O2
Molecular Weight356.20 g/mol
Exact Mass355.03
IUPAC Name5-[1-[(2-bromo-5-fluorophenyl)methyl]triazol-4-yl]pentanoic acid
SMILESO=C(O)CCCCc1cn(Cc2cc(F)ccc2Br)nn1
InChIInChI=1S/C14H15BrFN3O2/c15-13-6-5-11(16)7-10(13)8-19-9-12(17-18-19)3-1-2-4-14(20)21/h5-7,9H,1-4,8H2,(H,20,21)
InChIKeyFSMCOSLHJUABSU-UHFFFAOYSA-N
XLogP3.03
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.20
LogP ≤ 53.03
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

4-[1-[(2-bromo-5-fluorophenyl)methyl]triazol-4-yl]butan-1-amine
CID 104539082
5-[1-[(5-bromo-2-fluorophenyl)methyl]triazol-4-yl]pentanoic acid
CID 104538718
5-[1-[(4-fluorophenyl)methyl]triazol-4-yl]pentanoic acid
CID 104538706
5-[1-(2-bromo-5-fluorophenyl)triazol-4-yl]pentanoic acid
CID 107626218
3-[1-[(2-bromo-5-methoxyphenyl)methyl]triazol-4-yl]propanoic acid
CID 107460880
5-[1-[(4-bromophenyl)methyl]triazol-4-yl]pentanoic acid
CID 104538776
5-[1-[(2,5-dichlorophenyl)methyl]triazol-4-yl]pentanoic acid
CID 104538723
5-[1-[(4-ethylphenyl)methyl]triazol-4-yl]pentanoic acid
CID 104538791
5-[1-[(2,3-dichlorophenyl)methyl]triazol-4-yl]pentanoic acid
CID 107309540
3-[1-[(3-bromo-4-fluorophenyl)methyl]triazol-4-yl]propanoic acid
CID 107460898
5-[1-(1,3-thiazol-2-ylmethyl)triazol-4-yl]pentanoic acid
CID 104538769
5-(1-benzyltriazol-4-yl)pentanoic acid;5-(2H-triazol-4-yl)pentanoic acid
CID 159838182

Frequently Asked Questions

What is the IUPAC name of 5-[1-[(2-bromo-5-fluorophenyl)methyl]triazol-4-yl]pentanoic acid?
The IUPAC name of 5-[1-[(2-bromo-5-fluorophenyl)methyl]triazol-4-yl]pentanoic acid (CID 104538896) is 5-[1-[(2-bromo-5-fluorophenyl)methyl]triazol-4-yl]pentanoic acid.
What is the SMILES notation for 5-[1-[(2-bromo-5-fluorophenyl)methyl]triazol-4-yl]pentanoic acid?
The canonical SMILES for 5-[1-[(2-bromo-5-fluorophenyl)methyl]triazol-4-yl]pentanoic acid is O=C(O)CCCCc1cn(Cc2cc(F)ccc2Br)nn1.
What is the InChIKey of 5-[1-[(2-bromo-5-fluorophenyl)methyl]triazol-4-yl]pentanoic acid?
The InChIKey is FSMCOSLHJUABSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15BrFN3O2/c15-13-6-5-11(16)7-10(13)8-19-9-12(17-18-19)3-1-2-4-14(20)21/h5-7,9H,1-4,8H2,(H,20,21).
What are the key properties of 5-[1-[(2-bromo-5-fluorophenyl)methyl]triazol-4-yl]pentanoic acid?
5-[1-[(2-bromo-5-fluorophenyl)methyl]triazol-4-yl]pentanoic acid has a molecular weight of 356.20 g/mol, XLogP of 3.03, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-[(2-bromo-5-fluorophenyl)methyl]triazol-4-yl]pentanoic acid is sourced from PubChem (CID 104538896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).