3-[(2S)-2-amino-4-oxo-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butyl]-1,3-oxazolidin-2-one

C13H17F3N6O3 — CID 11952572

IUPAC3-[(2S)-2-amino-4-oxo-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butyl]-1,3-oxazolidin-2-one
SMILESN[C@@H](CC(=O)N1CCn2c(nnc2C(F)(F)F)C1)CN1CCOC1=O
InChIInChI=1S/C13H17F3N6O3/c14-13(15,16)11-19-18-9-7-20(1-2-22(9)11)10(23)5-8(17)6-21-3-4-25-12(21)24/h8H,1-7,17H2/t8-/m0/s1
InChIKeyJRDRIEOSTBCAHR-QMMMGPOBSA-N
MW362.31 g/mol
LogP-0.19
Rot. Bonds4

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

3-[(2S)-2-amino-4-oxo-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butyl]-1,3-oxazolidin-2-one (PubChem CID 11952572) has the molecular formula C13H17F3N6O3 and a molecular weight of 362.31 g/mol. Its IUPAC name is 3-[(2S)-2-amino-4-oxo-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butyl]-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name3-[(2S)-2-amino-4-oxo-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butyl]-1,3-oxazolidin-2-one
PubChem CID11952572
Molecular FormulaC13H17F3N6O3
Molecular Weight362.31 g/mol
Exact Mass362.13
IUPAC Name3-[(2S)-2-amino-4-oxo-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butyl]-1,3-oxazolidin-2-one
SMILESN[C@@H](CC(=O)N1CCn2c(nnc2C(F)(F)F)C1)CN1CCOC1=O
InChIInChI=1S/C13H17F3N6O3/c14-13(15,16)11-19-18-9-7-20(1-2-22(9)11)10(23)5-8(17)6-21-3-4-25-12(21)24/h8H,1-7,17H2/t8-/m0/s1
InChIKeyJRDRIEOSTBCAHR-QMMMGPOBSA-N
XLogP-0.19
TPSA106.58 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.31
LogP ≤ 5-0.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[(2S)-2-amino-4-oxo-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butyl]-1,3-oxazolidin-2-one?
The IUPAC name of 3-[(2S)-2-amino-4-oxo-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butyl]-1,3-oxazolidin-2-one (CID 11952572) is 3-[(2S)-2-amino-4-oxo-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butyl]-1,3-oxazolidin-2-one.
What is the SMILES notation for 3-[(2S)-2-amino-4-oxo-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butyl]-1,3-oxazolidin-2-one?
The canonical SMILES for 3-[(2S)-2-amino-4-oxo-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butyl]-1,3-oxazolidin-2-one is N[C@@H](CC(=O)N1CCn2c(nnc2C(F)(F)F)C1)CN1CCOC1=O.
What is the InChIKey of 3-[(2S)-2-amino-4-oxo-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butyl]-1,3-oxazolidin-2-one?
The InChIKey is JRDRIEOSTBCAHR-QMMMGPOBSA-N. The full InChI is InChI=1S/C13H17F3N6O3/c14-13(15,16)11-19-18-9-7-20(1-2-22(9)11)10(23)5-8(17)6-21-3-4-25-12(21)24/h8H,1-7,17H2/t8-/m0/s1.
What are the key properties of 3-[(2S)-2-amino-4-oxo-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butyl]-1,3-oxazolidin-2-one?
3-[(2S)-2-amino-4-oxo-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butyl]-1,3-oxazolidin-2-one has a molecular weight of 362.31 g/mol, XLogP of -0.19, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S)-2-amino-4-oxo-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butyl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 11952572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).