15-oxo-15-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]pentadecanoic acid

C21H33F3N4O3 — CID 160623081

IUPAC15-oxo-15-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]pentadecanoic acid
SMILESO=C(O)CCCCCCCCCCCCCC(=O)N1CCn2c(nnc2C(F)(F)F)C1
InChIInChI=1S/C21H33F3N4O3/c22-21(23,24)20-26-25-17-16-27(14-15-28(17)20)18(29)12-10-8-6-4-2-1-3-5-7-9-11-13-19(30)31/h1-16H2,(H,30,31)
InChIKeyRGYJEJUQJOBXAE-UHFFFAOYSA-N
MW446.51 g/mol
LogP4.80
Rot. Bonds14

About 15-oxo-15-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]pentadecanoic acid

15-oxo-15-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]pentadecanoic acid (PubChem CID 160623081) has the molecular formula C21H33F3N4O3 and a molecular weight of 446.51 g/mol. Its IUPAC name is 15-oxo-15-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]pentadecanoic acid.

Molecular Properties

Compound Name15-oxo-15-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]pentadecanoic acid
PubChem CID160623081
Molecular FormulaC21H33F3N4O3
Molecular Weight446.51 g/mol
Exact Mass446.25
IUPAC Name15-oxo-15-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]pentadecanoic acid
SMILESO=C(O)CCCCCCCCCCCCCC(=O)N1CCn2c(nnc2C(F)(F)F)C1
InChIInChI=1S/C21H33F3N4O3/c22-21(23,24)20-26-25-17-16-27(14-15-28(17)20)18(29)12-10-8-6-4-2-1-3-5-7-9-11-13-19(30)31/h1-16H2,(H,30,31)
InChIKeyRGYJEJUQJOBXAE-UHFFFAOYSA-N
XLogP4.80
TPSA88.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.51
LogP ≤ 54.80
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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Frequently Asked Questions

What is the IUPAC name of 15-oxo-15-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]pentadecanoic acid?
The IUPAC name of 15-oxo-15-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]pentadecanoic acid (CID 160623081) is 15-oxo-15-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]pentadecanoic acid.
What is the SMILES notation for 15-oxo-15-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]pentadecanoic acid?
The canonical SMILES for 15-oxo-15-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]pentadecanoic acid is O=C(O)CCCCCCCCCCCCCC(=O)N1CCn2c(nnc2C(F)(F)F)C1.
What is the InChIKey of 15-oxo-15-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]pentadecanoic acid?
The InChIKey is RGYJEJUQJOBXAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33F3N4O3/c22-21(23,24)20-26-25-17-16-27(14-15-28(17)20)18(29)12-10-8-6-4-2-1-3-5-7-9-11-13-19(30)31/h1-16H2,(H,30,31).
What are the key properties of 15-oxo-15-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]pentadecanoic acid?
15-oxo-15-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]pentadecanoic acid has a molecular weight of 446.51 g/mol, XLogP of 4.80, 14 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 15-oxo-15-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]pentadecanoic acid is sourced from PubChem (CID 160623081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).