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

C10H12F3N5O3 — CID 64896950

IUPAC3-amino-4-oxo-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butanoic acid
SMILESNC(CC(=O)O)C(=O)N1CCn2c(nnc2C(F)(F)F)C1
InChIInChI=1S/C10H12F3N5O3/c11-10(12,13)9-16-15-6-4-17(1-2-18(6)9)8(21)5(14)3-7(19)20/h5H,1-4,14H2,(H,19,20)
InChIKeyBLFWBRVGSCEOBK-UHFFFAOYSA-N
MW307.23 g/mol
LogP-0.56
Rot. Bonds3

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

3-amino-4-oxo-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butanoic acid (PubChem CID 64896950) has the molecular formula C10H12F3N5O3 and a molecular weight of 307.23 g/mol. Its IUPAC name is 3-amino-4-oxo-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butanoic acid.

Molecular Properties

Compound Name3-amino-4-oxo-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butanoic acid
PubChem CID64896950
Molecular FormulaC10H12F3N5O3
Molecular Weight307.23 g/mol
Exact Mass307.09
IUPAC Name3-amino-4-oxo-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butanoic acid
SMILESNC(CC(=O)O)C(=O)N1CCn2c(nnc2C(F)(F)F)C1
InChIInChI=1S/C10H12F3N5O3/c11-10(12,13)9-16-15-6-4-17(1-2-18(6)9)8(21)5(14)3-7(19)20/h5H,1-4,14H2,(H,19,20)
InChIKeyBLFWBRVGSCEOBK-UHFFFAOYSA-N
XLogP-0.56
TPSA114.34 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.23
LogP ≤ 5-0.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-oxo-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butanoic acid?
The IUPAC name of 3-amino-4-oxo-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butanoic acid (CID 64896950) is 3-amino-4-oxo-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 3-amino-4-oxo-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butanoic acid?
The canonical SMILES for 3-amino-4-oxo-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butanoic acid is NC(CC(=O)O)C(=O)N1CCn2c(nnc2C(F)(F)F)C1.
What is the InChIKey of 3-amino-4-oxo-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butanoic acid?
The InChIKey is BLFWBRVGSCEOBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12F3N5O3/c11-10(12,13)9-16-15-6-4-17(1-2-18(6)9)8(21)5(14)3-7(19)20/h5H,1-4,14H2,(H,19,20).
What are the key properties of 3-amino-4-oxo-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butanoic acid?
3-amino-4-oxo-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butanoic acid has a molecular weight of 307.23 g/mol, XLogP of -0.56, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-oxo-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butanoic acid is sourced from PubChem (CID 64896950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).