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

C10H14F3N3O3 — CID 104538693

IUPAC5-[1-[2-(trifluoromethoxy)ethyl]triazol-4-yl]pentanoic acid
SMILESO=C(O)CCCCc1cn(CCOC(F)(F)F)nn1
InChIInChI=1S/C10H14F3N3O3/c11-10(12,13)19-6-5-16-7-8(14-15-16)3-1-2-4-9(17)18/h7H,1-6H2,(H,17,18)
InChIKeyIOXVFAJKALKICI-UHFFFAOYSA-N
MW281.23 g/mol
LogP1.61
Rot. Bonds8

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

5-[1-[2-(trifluoromethoxy)ethyl]triazol-4-yl]pentanoic acid (PubChem CID 104538693) has the molecular formula C10H14F3N3O3 and a molecular weight of 281.23 g/mol. Its IUPAC name is 5-[1-[2-(trifluoromethoxy)ethyl]triazol-4-yl]pentanoic acid.

Molecular Properties

Compound Name5-[1-[2-(trifluoromethoxy)ethyl]triazol-4-yl]pentanoic acid
PubChem CID104538693
Molecular FormulaC10H14F3N3O3
Molecular Weight281.23 g/mol
Exact Mass281.10
IUPAC Name5-[1-[2-(trifluoromethoxy)ethyl]triazol-4-yl]pentanoic acid
SMILESO=C(O)CCCCc1cn(CCOC(F)(F)F)nn1
InChIInChI=1S/C10H14F3N3O3/c11-10(12,13)19-6-5-16-7-8(14-15-16)3-1-2-4-9(17)18/h7H,1-6H2,(H,17,18)
InChIKeyIOXVFAJKALKICI-UHFFFAOYSA-N
XLogP1.61
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.23
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-[1-[2-[(2-methylpropan-2-yl)oxy]ethyl]triazol-4-yl]pentanoic acid
CID 104538699
2-[1-[2-(trifluoromethoxy)ethyl]triazol-4-yl]acetic acid
CID 107461395
5-[1-(2-ethoxyethyl)triazol-4-yl]pentanoic acid
CID 104538690
5-[1-(4,4-dimethylpentyl)triazol-4-yl]pentanoic acid
CID 114210114
5-[1-(3-methylbutyl)triazol-4-yl]pentanoic acid
CID 104538635
5-[1-(2-pyridin-2-ylethyl)triazol-4-yl]pentanoic acid
CID 104538704
5-[1-(3-phenylpropyl)triazol-4-yl]pentanoic acid
CID 104538750
3-[1-(2-fluoroethyl)triazol-4-yl]propanoic acid
CID 107461039
5-[1-[4-(dimethylamino)-4-oxobutyl]triazol-4-yl]pentanoic acid
CID 104538857
5-[1-(2-hydroxybutyl)triazol-4-yl]pentanoic acid
CID 104538828
5-[1-[(3-methylimidazol-4-yl)methyl]triazol-4-yl]pentanoic acid
CID 104538867
6-[4-(aminomethyl)triazol-1-yl]hexanoic acid
CID 132577398

Frequently Asked Questions

What is the IUPAC name of 5-[1-[2-(trifluoromethoxy)ethyl]triazol-4-yl]pentanoic acid?
The IUPAC name of 5-[1-[2-(trifluoromethoxy)ethyl]triazol-4-yl]pentanoic acid (CID 104538693) is 5-[1-[2-(trifluoromethoxy)ethyl]triazol-4-yl]pentanoic acid.
What is the SMILES notation for 5-[1-[2-(trifluoromethoxy)ethyl]triazol-4-yl]pentanoic acid?
The canonical SMILES for 5-[1-[2-(trifluoromethoxy)ethyl]triazol-4-yl]pentanoic acid is O=C(O)CCCCc1cn(CCOC(F)(F)F)nn1.
What is the InChIKey of 5-[1-[2-(trifluoromethoxy)ethyl]triazol-4-yl]pentanoic acid?
The InChIKey is IOXVFAJKALKICI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14F3N3O3/c11-10(12,13)19-6-5-16-7-8(14-15-16)3-1-2-4-9(17)18/h7H,1-6H2,(H,17,18).
What are the key properties of 5-[1-[2-(trifluoromethoxy)ethyl]triazol-4-yl]pentanoic acid?
5-[1-[2-(trifluoromethoxy)ethyl]triazol-4-yl]pentanoic acid has a molecular weight of 281.23 g/mol, XLogP of 1.61, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-[2-(trifluoromethoxy)ethyl]triazol-4-yl]pentanoic acid is sourced from PubChem (CID 104538693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).