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

C16H21N3O2 — CID 104538791

IUPAC5-[1-[(4-ethylphenyl)methyl]triazol-4-yl]pentanoic acid
SMILESCCc1ccc(Cn2cc(CCCCC(=O)O)nn2)cc1
InChIInChI=1S/C16H21N3O2/c1-2-13-7-9-14(10-8-13)11-19-12-15(17-18-19)5-3-4-6-16(20)21/h7-10,12H,2-6,11H2,1H3,(H,20,21)
InChIKeyDIASBJVEKHPIRK-UHFFFAOYSA-N
MW287.36 g/mol
LogP2.69
Rot. Bonds8

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

5-[1-[(4-ethylphenyl)methyl]triazol-4-yl]pentanoic acid (PubChem CID 104538791) has the molecular formula C16H21N3O2 and a molecular weight of 287.36 g/mol. Its IUPAC name is 5-[1-[(4-ethylphenyl)methyl]triazol-4-yl]pentanoic acid.

Molecular Properties

Compound Name5-[1-[(4-ethylphenyl)methyl]triazol-4-yl]pentanoic acid
PubChem CID104538791
Molecular FormulaC16H21N3O2
Molecular Weight287.36 g/mol
Exact Mass287.16
IUPAC Name5-[1-[(4-ethylphenyl)methyl]triazol-4-yl]pentanoic acid
SMILESCCc1ccc(Cn2cc(CCCCC(=O)O)nn2)cc1
InChIInChI=1S/C16H21N3O2/c1-2-13-7-9-14(10-8-13)11-19-12-15(17-18-19)5-3-4-6-16(20)21/h7-10,12H,2-6,11H2,1H3,(H,20,21)
InChIKeyDIASBJVEKHPIRK-UHFFFAOYSA-N
XLogP2.69
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 52.69
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-bromophenyl)methyl]triazol-4-yl]pentanoic acid
CID 104538776
5-[1-[(4-fluorophenyl)methyl]triazol-4-yl]pentanoic acid
CID 104538706
5-(1-benzyltriazol-4-yl)pentanoic acid;5-(2H-triazol-4-yl)pentanoic acid
CID 159838182
5-[1-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]triazol-4-yl]pentanoic acid
CID 104538649
3-[1-[[4-(hydroxymethyl)phenyl]methyl]triazol-4-yl]propanoic acid
CID 107460775
4-(1-benzyltriazol-4-yl)butanoic acid;4-(2H-triazol-4-yl)butanoic acid
CID 90219338
4-(2-chloroethyl)-1-[(4-ethylphenyl)methyl]triazole
CID 62401767
3-[1-(pyridin-4-ylmethyl)triazol-4-yl]propanoic acid
CID 107460588
5-[1-[(2,5-dichlorophenyl)methyl]triazol-4-yl]pentanoic acid
CID 104538723
5-[1-[(2,3-dichlorophenyl)methyl]triazol-4-yl]pentanoic acid
CID 107309540
5-[1-(2-hydroxybutyl)triazol-4-yl]pentanoic acid
CID 104538828
5-[1-(3-phenylpropyl)triazol-4-yl]pentanoic acid
CID 104538750

Frequently Asked Questions

What is the IUPAC name of 5-[1-[(4-ethylphenyl)methyl]triazol-4-yl]pentanoic acid?
The IUPAC name of 5-[1-[(4-ethylphenyl)methyl]triazol-4-yl]pentanoic acid (CID 104538791) is 5-[1-[(4-ethylphenyl)methyl]triazol-4-yl]pentanoic acid.
What is the SMILES notation for 5-[1-[(4-ethylphenyl)methyl]triazol-4-yl]pentanoic acid?
The canonical SMILES for 5-[1-[(4-ethylphenyl)methyl]triazol-4-yl]pentanoic acid is CCc1ccc(Cn2cc(CCCCC(=O)O)nn2)cc1.
What is the InChIKey of 5-[1-[(4-ethylphenyl)methyl]triazol-4-yl]pentanoic acid?
The InChIKey is DIASBJVEKHPIRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O2/c1-2-13-7-9-14(10-8-13)11-19-12-15(17-18-19)5-3-4-6-16(20)21/h7-10,12H,2-6,11H2,1H3,(H,20,21).
What are the key properties of 5-[1-[(4-ethylphenyl)methyl]triazol-4-yl]pentanoic acid?
5-[1-[(4-ethylphenyl)methyl]triazol-4-yl]pentanoic acid has a molecular weight of 287.36 g/mol, XLogP of 2.69, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-[(4-ethylphenyl)methyl]triazol-4-yl]pentanoic acid is sourced from PubChem (CID 104538791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).