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

C12H17F3N4O2 — CID 64578276

IUPAC2-methyl-2-[[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methyl]butanoic acid
SMILESCCC(C)(CN1CCn2c(nnc2C(F)(F)F)C1)C(=O)O
InChIInChI=1S/C12H17F3N4O2/c1-3-11(2,10(20)21)7-18-4-5-19-8(6-18)16-17-9(19)12(13,14)15/h3-7H2,1-2H3,(H,20,21)
InChIKeyXBEUTFJCOYKHJM-UHFFFAOYSA-N
MW306.29 g/mol
LogP1.61
Rot. Bonds4

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

2-methyl-2-[[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methyl]butanoic acid (PubChem CID 64578276) has the molecular formula C12H17F3N4O2 and a molecular weight of 306.29 g/mol. Its IUPAC name is 2-methyl-2-[[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methyl]butanoic acid.

Molecular Properties

Compound Name2-methyl-2-[[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methyl]butanoic acid
PubChem CID64578276
Molecular FormulaC12H17F3N4O2
Molecular Weight306.29 g/mol
Exact Mass306.13
IUPAC Name2-methyl-2-[[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methyl]butanoic acid
SMILESCCC(C)(CN1CCn2c(nnc2C(F)(F)F)C1)C(=O)O
InChIInChI=1S/C12H17F3N4O2/c1-3-11(2,10(20)21)7-18-4-5-19-8(6-18)16-17-9(19)12(13,14)15/h3-7H2,1-2H3,(H,20,21)
InChIKeyXBEUTFJCOYKHJM-UHFFFAOYSA-N
XLogP1.61
TPSA71.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.29
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methyl]butanoic acid?
The IUPAC name of 2-methyl-2-[[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methyl]butanoic acid (CID 64578276) is 2-methyl-2-[[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methyl]butanoic acid.
What is the SMILES notation for 2-methyl-2-[[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methyl]butanoic acid?
The canonical SMILES for 2-methyl-2-[[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methyl]butanoic acid is CCC(C)(CN1CCn2c(nnc2C(F)(F)F)C1)C(=O)O.
What is the InChIKey of 2-methyl-2-[[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methyl]butanoic acid?
The InChIKey is XBEUTFJCOYKHJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F3N4O2/c1-3-11(2,10(20)21)7-18-4-5-19-8(6-18)16-17-9(19)12(13,14)15/h3-7H2,1-2H3,(H,20,21).
What are the key properties of 2-methyl-2-[[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methyl]butanoic acid?
2-methyl-2-[[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methyl]butanoic acid has a molecular weight of 306.29 g/mol, XLogP of 1.61, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methyl]butanoic acid is sourced from PubChem (CID 64578276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).