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

C12H17F3N4O2 — CID 64575746

IUPAC6-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]hexanoic acid
SMILESO=C(O)CCCCCN1CCn2c(nnc2C(F)(F)F)C1
InChIInChI=1S/C12H17F3N4O2/c13-12(14,15)11-17-16-9-8-18(6-7-19(9)11)5-3-1-2-4-10(20)21/h1-8H2,(H,20,21)
InChIKeyXBWVTYQEVPTJLL-UHFFFAOYSA-N
MW306.29 g/mol
LogP1.76
Rot. Bonds6

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

6-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]hexanoic acid (PubChem CID 64575746) has the molecular formula C12H17F3N4O2 and a molecular weight of 306.29 g/mol. Its IUPAC name is 6-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]hexanoic acid.

Molecular Properties

Compound Name6-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]hexanoic acid
PubChem CID64575746
Molecular FormulaC12H17F3N4O2
Molecular Weight306.29 g/mol
Exact Mass306.13
IUPAC Name6-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]hexanoic acid
SMILESO=C(O)CCCCCN1CCn2c(nnc2C(F)(F)F)C1
InChIInChI=1S/C12H17F3N4O2/c13-12(14,15)11-17-16-9-8-18(6-7-19(9)11)5-3-1-2-4-10(20)21/h1-8H2,(H,20,21)
InChIKeyXBWVTYQEVPTJLL-UHFFFAOYSA-N
XLogP1.76
TPSA71.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.29
LogP ≤ 51.76
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 6-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]hexanoic acid?
The IUPAC name of 6-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]hexanoic acid (CID 64575746) is 6-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]hexanoic acid.
What is the SMILES notation for 6-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]hexanoic acid?
The canonical SMILES for 6-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]hexanoic acid is O=C(O)CCCCCN1CCn2c(nnc2C(F)(F)F)C1.
What is the InChIKey of 6-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]hexanoic acid?
The InChIKey is XBWVTYQEVPTJLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F3N4O2/c13-12(14,15)11-17-16-9-8-18(6-7-19(9)11)5-3-1-2-4-10(20)21/h1-8H2,(H,20,21).
What are the key properties of 6-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]hexanoic acid?
6-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]hexanoic acid has a molecular weight of 306.29 g/mol, XLogP of 1.76, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]hexanoic acid is sourced from PubChem (CID 64575746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).