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

C14H17N3O2 — CID 104538527

IUPAC5-[1-(4-methylphenyl)triazol-4-yl]pentanoic acid
SMILESCc1ccc(-n2cc(CCCCC(=O)O)nn2)cc1
InChIInChI=1S/C14H17N3O2/c1-11-6-8-13(9-7-11)17-10-12(15-16-17)4-2-3-5-14(18)19/h6-10H,2-5H2,1H3,(H,18,19)
InChIKeyWXPCWVLVMOWEFK-UHFFFAOYSA-N
MW259.31 g/mol
LogP2.37
Rot. Bonds6

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

5-[1-(4-methylphenyl)triazol-4-yl]pentanoic acid (PubChem CID 104538527) has the molecular formula C14H17N3O2 and a molecular weight of 259.31 g/mol. Its IUPAC name is 5-[1-(4-methylphenyl)triazol-4-yl]pentanoic acid.

Molecular Properties

Compound Name5-[1-(4-methylphenyl)triazol-4-yl]pentanoic acid
PubChem CID104538527
Molecular FormulaC14H17N3O2
Molecular Weight259.31 g/mol
Exact Mass259.13
IUPAC Name5-[1-(4-methylphenyl)triazol-4-yl]pentanoic acid
SMILESCc1ccc(-n2cc(CCCCC(=O)O)nn2)cc1
InChIInChI=1S/C14H17N3O2/c1-11-6-8-13(9-7-11)17-10-12(15-16-17)4-2-3-5-14(18)19/h6-10H,2-5H2,1H3,(H,18,19)
InChIKeyWXPCWVLVMOWEFK-UHFFFAOYSA-N
XLogP2.37
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.31
LogP ≤ 52.37
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-(3-bromo-4-methylphenyl)triazol-4-yl]pentanoic acid
CID 104538615
5-[1-(2,5-dimethylphenyl)triazol-4-yl]pentanoic acid
CID 104538558
5-[1-(4-bromo-3,5-dimethylphenyl)triazol-4-yl]pentanoic acid
CID 107575510
5-[1-(2-chloro-4-methylphenyl)triazol-4-yl]pentanoic acid
CID 104538550
4-hexyl-1-(4-methylphenyl)triazole
CID 102278184
5-(1-pyrimidin-5-yltriazol-4-yl)pentanoic acid
CID 107588957
3-(1-phenyltriazol-4-yl)propanoic acid
CID 15619013
3-[1-(4-acetylphenyl)triazol-4-yl]propanoic acid
CID 82369393
3-[1-(4-propan-2-yloxyphenyl)triazol-4-yl]propanoic acid
CID 107460448
3-[1-(2,4-dimethylphenyl)triazol-4-yl]propanoic acid
CID 82369444
5-[1-(2,4-dibromophenyl)triazol-4-yl]pentanoic acid
CID 104538602
5-[1-(2,5-dichlorophenyl)triazol-4-yl]pentanoic acid
CID 104538584

Frequently Asked Questions

What is the IUPAC name of 5-[1-(4-methylphenyl)triazol-4-yl]pentanoic acid?
The IUPAC name of 5-[1-(4-methylphenyl)triazol-4-yl]pentanoic acid (CID 104538527) is 5-[1-(4-methylphenyl)triazol-4-yl]pentanoic acid.
What is the SMILES notation for 5-[1-(4-methylphenyl)triazol-4-yl]pentanoic acid?
The canonical SMILES for 5-[1-(4-methylphenyl)triazol-4-yl]pentanoic acid is Cc1ccc(-n2cc(CCCCC(=O)O)nn2)cc1.
What is the InChIKey of 5-[1-(4-methylphenyl)triazol-4-yl]pentanoic acid?
The InChIKey is WXPCWVLVMOWEFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O2/c1-11-6-8-13(9-7-11)17-10-12(15-16-17)4-2-3-5-14(18)19/h6-10H,2-5H2,1H3,(H,18,19).
What are the key properties of 5-[1-(4-methylphenyl)triazol-4-yl]pentanoic acid?
5-[1-(4-methylphenyl)triazol-4-yl]pentanoic acid has a molecular weight of 259.31 g/mol, XLogP of 2.37, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(4-methylphenyl)triazol-4-yl]pentanoic acid is sourced from PubChem (CID 104538527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).