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

C14H16BrN3O2 — CID 104538615

IUPAC5-[1-(3-bromo-4-methylphenyl)triazol-4-yl]pentanoic acid
SMILESCc1ccc(-n2cc(CCCCC(=O)O)nn2)cc1Br
InChIInChI=1S/C14H16BrN3O2/c1-10-6-7-12(8-13(10)15)18-9-11(16-17-18)4-2-3-5-14(19)20/h6-9H,2-5H2,1H3,(H,19,20)
InChIKeyYNHYPOLUBKYOMH-UHFFFAOYSA-N
MW338.21 g/mol
LogP3.14
Rot. Bonds6

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

5-[1-(3-bromo-4-methylphenyl)triazol-4-yl]pentanoic acid (PubChem CID 104538615) has the molecular formula C14H16BrN3O2 and a molecular weight of 338.21 g/mol. Its IUPAC name is 5-[1-(3-bromo-4-methylphenyl)triazol-4-yl]pentanoic acid.

Molecular Properties

Compound Name5-[1-(3-bromo-4-methylphenyl)triazol-4-yl]pentanoic acid
PubChem CID104538615
Molecular FormulaC14H16BrN3O2
Molecular Weight338.21 g/mol
Exact Mass337.04
IUPAC Name5-[1-(3-bromo-4-methylphenyl)triazol-4-yl]pentanoic acid
SMILESCc1ccc(-n2cc(CCCCC(=O)O)nn2)cc1Br
InChIInChI=1S/C14H16BrN3O2/c1-10-6-7-12(8-13(10)15)18-9-11(16-17-18)4-2-3-5-14(19)20/h6-9H,2-5H2,1H3,(H,19,20)
InChIKeyYNHYPOLUBKYOMH-UHFFFAOYSA-N
XLogP3.14
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.21
LogP ≤ 53.14
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-bromo-3,5-dimethylphenyl)triazol-4-yl]pentanoic acid
CID 107575510
5-[1-(4-methylphenyl)triazol-4-yl]pentanoic acid
CID 104538527
5-[1-(2,5-dimethylphenyl)triazol-4-yl]pentanoic acid
CID 104538558
3-[1-(3-bromo-4-fluorophenyl)triazol-4-yl]propanoic acid
CID 107460544
5-[1-(2,4-dibromophenyl)triazol-4-yl]pentanoic acid
CID 104538602
3-[1-(4-bromo-3-chlorophenyl)triazol-4-yl]propanoic acid
CID 107613372
5-[1-(2-bromo-5-fluorophenyl)triazol-4-yl]pentanoic acid
CID 107626218
N-[[1-(3-bromo-4-methylphenyl)triazol-4-yl]methyl]ethanamine
CID 66204480
5-(1-pyrimidin-5-yltriazol-4-yl)pentanoic acid
CID 107588957
1-[1-(3-bromo-4-methylphenyl)triazol-4-yl]-N-methylmethanamine
CID 66207331
4-[1-(4-bromo-3-methylphenyl)triazol-4-yl]butan-1-amine
CID 113424666
3-[1-(3,4-dimethylphenyl)triazol-4-yl]propan-1-ol
CID 113374462

Frequently Asked Questions

What is the IUPAC name of 5-[1-(3-bromo-4-methylphenyl)triazol-4-yl]pentanoic acid?
The IUPAC name of 5-[1-(3-bromo-4-methylphenyl)triazol-4-yl]pentanoic acid (CID 104538615) is 5-[1-(3-bromo-4-methylphenyl)triazol-4-yl]pentanoic acid.
What is the SMILES notation for 5-[1-(3-bromo-4-methylphenyl)triazol-4-yl]pentanoic acid?
The canonical SMILES for 5-[1-(3-bromo-4-methylphenyl)triazol-4-yl]pentanoic acid is Cc1ccc(-n2cc(CCCCC(=O)O)nn2)cc1Br.
What is the InChIKey of 5-[1-(3-bromo-4-methylphenyl)triazol-4-yl]pentanoic acid?
The InChIKey is YNHYPOLUBKYOMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrN3O2/c1-10-6-7-12(8-13(10)15)18-9-11(16-17-18)4-2-3-5-14(19)20/h6-9H,2-5H2,1H3,(H,19,20).
What are the key properties of 5-[1-(3-bromo-4-methylphenyl)triazol-4-yl]pentanoic acid?
5-[1-(3-bromo-4-methylphenyl)triazol-4-yl]pentanoic acid has a molecular weight of 338.21 g/mol, XLogP of 3.14, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(3-bromo-4-methylphenyl)triazol-4-yl]pentanoic acid is sourced from PubChem (CID 104538615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).