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

C11H16F3N5O2 — CID 64578839

IUPAC2-amino-2-methyl-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butanoic acid
SMILESCC(N)(CCN1CCn2c(nnc2C(F)(F)F)C1)C(=O)O
InChIInChI=1S/C11H16F3N5O2/c1-10(15,9(20)21)2-3-18-4-5-19-7(6-18)16-17-8(19)11(12,13)14/h2-6,15H2,1H3,(H,20,21)
InChIKeyJBMBRZGBCWMKNC-UHFFFAOYSA-N
MW307.28 g/mol
LogP0.30
Rot. Bonds4

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

2-amino-2-methyl-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butanoic acid (PubChem CID 64578839) has the molecular formula C11H16F3N5O2 and a molecular weight of 307.28 g/mol. Its IUPAC name is 2-amino-2-methyl-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butanoic acid.

Molecular Properties

Compound Name2-amino-2-methyl-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butanoic acid
PubChem CID64578839
Molecular FormulaC11H16F3N5O2
Molecular Weight307.28 g/mol
Exact Mass307.13
IUPAC Name2-amino-2-methyl-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butanoic acid
SMILESCC(N)(CCN1CCn2c(nnc2C(F)(F)F)C1)C(=O)O
InChIInChI=1S/C11H16F3N5O2/c1-10(15,9(20)21)2-3-18-4-5-19-7(6-18)16-17-8(19)11(12,13)14/h2-6,15H2,1H3,(H,20,21)
InChIKeyJBMBRZGBCWMKNC-UHFFFAOYSA-N
XLogP0.30
TPSA97.27 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.28
LogP ≤ 50.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-amino-2-methyl-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butanoic acid?
The IUPAC name of 2-amino-2-methyl-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butanoic acid (CID 64578839) is 2-amino-2-methyl-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butanoic acid.
What is the SMILES notation for 2-amino-2-methyl-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butanoic acid?
The canonical SMILES for 2-amino-2-methyl-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butanoic acid is CC(N)(CCN1CCn2c(nnc2C(F)(F)F)C1)C(=O)O.
What is the InChIKey of 2-amino-2-methyl-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butanoic acid?
The InChIKey is JBMBRZGBCWMKNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16F3N5O2/c1-10(15,9(20)21)2-3-18-4-5-19-7(6-18)16-17-8(19)11(12,13)14/h2-6,15H2,1H3,(H,20,21).
What are the key properties of 2-amino-2-methyl-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butanoic acid?
2-amino-2-methyl-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butanoic acid has a molecular weight of 307.28 g/mol, XLogP of 0.30, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-2-methyl-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butanoic acid is sourced from PubChem (CID 64578839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).