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

C16H21N3O2 — CID 104538750

IUPAC5-[1-(3-phenylpropyl)triazol-4-yl]pentanoic acid
SMILESO=C(O)CCCCc1cn(CCCc2ccccc2)nn1
InChIInChI=1S/C16H21N3O2/c20-16(21)11-5-4-10-15-13-19(18-17-15)12-6-9-14-7-2-1-3-8-14/h1-3,7-8,13H,4-6,9-12H2,(H,20,21)
InChIKeyOEAOXVNDOHCUHW-UHFFFAOYSA-N
MW287.36 g/mol
LogP2.71
Rot. Bonds9

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

5-[1-(3-phenylpropyl)triazol-4-yl]pentanoic acid (PubChem CID 104538750) has the molecular formula C16H21N3O2 and a molecular weight of 287.36 g/mol. Its IUPAC name is 5-[1-(3-phenylpropyl)triazol-4-yl]pentanoic acid.

Molecular Properties

Compound Name5-[1-(3-phenylpropyl)triazol-4-yl]pentanoic acid
PubChem CID104538750
Molecular FormulaC16H21N3O2
Molecular Weight287.36 g/mol
Exact Mass287.16
IUPAC Name5-[1-(3-phenylpropyl)triazol-4-yl]pentanoic acid
SMILESO=C(O)CCCCc1cn(CCCc2ccccc2)nn1
InChIInChI=1S/C16H21N3O2/c20-16(21)11-5-4-10-15-13-19(18-17-15)12-6-9-14-7-2-1-3-8-14/h1-3,7-8,13H,4-6,9-12H2,(H,20,21)
InChIKeyOEAOXVNDOHCUHW-UHFFFAOYSA-N
XLogP2.71
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 52.71
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-(3-chloropropyl)-1-(4-phenylbutyl)triazole
CID 114334578
5-[1-(2-pyridin-2-ylethyl)triazol-4-yl]pentanoic acid
CID 104538704
[1-(3-phenylpropyl)triazol-4-yl]methanol
CID 62401838
5-[1-(4,4-dimethylpentyl)triazol-4-yl]pentanoic acid
CID 114210114
5-(1-benzyltriazol-4-yl)pentanoic acid;5-(2H-triazol-4-yl)pentanoic acid
CID 159838182
5-[1-[4-(dimethylamino)-4-oxobutyl]triazol-4-yl]pentanoic acid
CID 104538857
5-[1-(3-methylbutyl)triazol-4-yl]pentanoic acid
CID 104538635
6-[4-(aminomethyl)triazol-1-yl]hexanoic acid
CID 132577398
5-[1-[(4-ethylphenyl)methyl]triazol-4-yl]pentanoic acid
CID 104538791
5-[1-(2-ethoxyethyl)triazol-4-yl]pentanoic acid
CID 104538690
5-[1-[2-(trifluoromethoxy)ethyl]triazol-4-yl]pentanoic acid
CID 104538693
5-[1-[(4-bromophenyl)methyl]triazol-4-yl]pentanoic acid
CID 104538776

Frequently Asked Questions

What is the IUPAC name of 5-[1-(3-phenylpropyl)triazol-4-yl]pentanoic acid?
The IUPAC name of 5-[1-(3-phenylpropyl)triazol-4-yl]pentanoic acid (CID 104538750) is 5-[1-(3-phenylpropyl)triazol-4-yl]pentanoic acid.
What is the SMILES notation for 5-[1-(3-phenylpropyl)triazol-4-yl]pentanoic acid?
The canonical SMILES for 5-[1-(3-phenylpropyl)triazol-4-yl]pentanoic acid is O=C(O)CCCCc1cn(CCCc2ccccc2)nn1.
What is the InChIKey of 5-[1-(3-phenylpropyl)triazol-4-yl]pentanoic acid?
The InChIKey is OEAOXVNDOHCUHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O2/c20-16(21)11-5-4-10-15-13-19(18-17-15)12-6-9-14-7-2-1-3-8-14/h1-3,7-8,13H,4-6,9-12H2,(H,20,21).
What are the key properties of 5-[1-(3-phenylpropyl)triazol-4-yl]pentanoic acid?
5-[1-(3-phenylpropyl)triazol-4-yl]pentanoic acid has a molecular weight of 287.36 g/mol, XLogP of 2.71, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(3-phenylpropyl)triazol-4-yl]pentanoic acid is sourced from PubChem (CID 104538750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).