5-[1-(2-hydroxybutyl)triazol-4-yl]pentanoic acid

C11H19N3O3 — CID 104538828

IUPAC5-[1-(2-hydroxybutyl)triazol-4-yl]pentanoic acid
SMILESCCC(O)Cn1cc(CCCCC(=O)O)nn1
InChIInChI=1S/C11H19N3O3/c1-2-10(15)8-14-7-9(12-13-14)5-3-4-6-11(16)17/h7,10,15H,2-6,8H2,1H3,(H,16,17)
InChIKeySPNTUNZREIKTAN-UHFFFAOYSA-N
MW241.29 g/mol
LogP0.85
Rot. Bonds8

About 5-[1-(2-hydroxybutyl)triazol-4-yl]pentanoic acid

5-[1-(2-hydroxybutyl)triazol-4-yl]pentanoic acid (PubChem CID 104538828) has the molecular formula C11H19N3O3 and a molecular weight of 241.29 g/mol. Its IUPAC name is 5-[1-(2-hydroxybutyl)triazol-4-yl]pentanoic acid.

Molecular Properties

Compound Name5-[1-(2-hydroxybutyl)triazol-4-yl]pentanoic acid
PubChem CID104538828
Molecular FormulaC11H19N3O3
Molecular Weight241.29 g/mol
Exact Mass241.14
IUPAC Name5-[1-(2-hydroxybutyl)triazol-4-yl]pentanoic acid
SMILESCCC(O)Cn1cc(CCCCC(=O)O)nn1
InChIInChI=1S/C11H19N3O3/c1-2-10(15)8-14-7-9(12-13-14)5-3-4-6-11(16)17/h7,10,15H,2-6,8H2,1H3,(H,16,17)
InChIKeySPNTUNZREIKTAN-UHFFFAOYSA-N
XLogP0.85
TPSA88.24 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.29
LogP ≤ 50.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[1-(2-hydroxybutyl)triazol-4-yl]acetic acid
CID 107461469
5-[1-(3-methylbutyl)triazol-4-yl]pentanoic acid
CID 104538635
5-[1-[(4-ethylphenyl)methyl]triazol-4-yl]pentanoic acid
CID 104538791
5-[1-(2-ethoxyethyl)triazol-4-yl]pentanoic acid
CID 104538690
3-[1-(2,2-difluoroethyl)triazol-4-yl]propanoic acid
CID 107460735
3-[1-(2-hydroxy-3-propan-2-yloxypropyl)triazol-4-yl]propanoic acid
CID 107461047
5-[1-(4,4-dimethylpentyl)triazol-4-yl]pentanoic acid
CID 114210114
5-[1-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]triazol-4-yl]pentanoic acid
CID 104538649
5-[1-[2-(3-methylbutan-2-ylamino)-2-oxoethyl]triazol-4-yl]pentanoic acid
CID 104538700
5-[1-[2-(trifluoromethoxy)ethyl]triazol-4-yl]pentanoic acid
CID 104538693
5-[1-[4-(dimethylamino)-4-oxobutyl]triazol-4-yl]pentanoic acid
CID 104538857
5-[1-[(4-fluorophenyl)methyl]triazol-4-yl]pentanoic acid
CID 104538706

Frequently Asked Questions

What is the IUPAC name of 5-[1-(2-hydroxybutyl)triazol-4-yl]pentanoic acid?
The IUPAC name of 5-[1-(2-hydroxybutyl)triazol-4-yl]pentanoic acid (CID 104538828) is 5-[1-(2-hydroxybutyl)triazol-4-yl]pentanoic acid.
What is the SMILES notation for 5-[1-(2-hydroxybutyl)triazol-4-yl]pentanoic acid?
The canonical SMILES for 5-[1-(2-hydroxybutyl)triazol-4-yl]pentanoic acid is CCC(O)Cn1cc(CCCCC(=O)O)nn1.
What is the InChIKey of 5-[1-(2-hydroxybutyl)triazol-4-yl]pentanoic acid?
The InChIKey is SPNTUNZREIKTAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19N3O3/c1-2-10(15)8-14-7-9(12-13-14)5-3-4-6-11(16)17/h7,10,15H,2-6,8H2,1H3,(H,16,17).
What are the key properties of 5-[1-(2-hydroxybutyl)triazol-4-yl]pentanoic acid?
5-[1-(2-hydroxybutyl)triazol-4-yl]pentanoic acid has a molecular weight of 241.29 g/mol, XLogP of 0.85, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(2-hydroxybutyl)triazol-4-yl]pentanoic acid is sourced from PubChem (CID 104538828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).