2-[[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]amino]propanoic acid

C10H12F3N5O3 — CID 64576992

IUPAC2-[[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]amino]propanoic acid
SMILESCC(NC(=O)N1CCn2c(nnc2C(F)(F)F)C1)C(=O)O
InChIInChI=1S/C10H12F3N5O3/c1-5(7(19)20)14-9(21)17-2-3-18-6(4-17)15-16-8(18)10(11,12)13/h5H,2-4H2,1H3,(H,14,21)(H,19,20)
InChIKeyQORHZWGRSNQQNQ-UHFFFAOYSA-N
MW307.23 g/mol
LogP0.30
Rot. Bonds2

About 2-[[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]amino]propanoic acid

2-[[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]amino]propanoic acid (PubChem CID 64576992) has the molecular formula C10H12F3N5O3 and a molecular weight of 307.23 g/mol. Its IUPAC name is 2-[[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]amino]propanoic acid.

Molecular Properties

Compound Name2-[[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]amino]propanoic acid
PubChem CID64576992
Molecular FormulaC10H12F3N5O3
Molecular Weight307.23 g/mol
Exact Mass307.09
IUPAC Name2-[[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]amino]propanoic acid
SMILESCC(NC(=O)N1CCn2c(nnc2C(F)(F)F)C1)C(=O)O
InChIInChI=1S/C10H12F3N5O3/c1-5(7(19)20)14-9(21)17-2-3-18-6(4-17)15-16-8(18)10(11,12)13/h5H,2-4H2,1H3,(H,14,21)(H,19,20)
InChIKeyQORHZWGRSNQQNQ-UHFFFAOYSA-N
XLogP0.30
TPSA100.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.23
LogP ≤ 50.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]amino]propanoic acid?
The IUPAC name of 2-[[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]amino]propanoic acid (CID 64576992) is 2-[[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]amino]propanoic acid.
What is the SMILES notation for 2-[[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]amino]propanoic acid?
The canonical SMILES for 2-[[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]amino]propanoic acid is CC(NC(=O)N1CCn2c(nnc2C(F)(F)F)C1)C(=O)O.
What is the InChIKey of 2-[[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]amino]propanoic acid?
The InChIKey is QORHZWGRSNQQNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12F3N5O3/c1-5(7(19)20)14-9(21)17-2-3-18-6(4-17)15-16-8(18)10(11,12)13/h5H,2-4H2,1H3,(H,14,21)(H,19,20).
What are the key properties of 2-[[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]amino]propanoic acid?
2-[[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]amino]propanoic acid has a molecular weight of 307.23 g/mol, XLogP of 0.30, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]amino]propanoic acid is sourced from PubChem (CID 64576992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).