2-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-2-yl)-N-(2,2,2-trifluoroethyl)acetamide

C9H12F3N5O2 — CID 66274046

IUPAC2-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-2-yl)-N-(2,2,2-trifluoroethyl)acetamide
SMILESO=C(Cn1nc2n(c1=O)CCNC2)NCC(F)(F)F
InChIInChI=1S/C9H12F3N5O2/c10-9(11,12)5-14-7(18)4-17-8(19)16-2-1-13-3-6(16)15-17/h13H,1-5H2,(H,14,18)
InChIKeyNHEJHRKIAMXSFR-UHFFFAOYSA-N
MW279.22 g/mol
LogP-1.17
Rot. Bonds3

About 2-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-2-yl)-N-(2,2,2-trifluoroethyl)acetamide

2-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-2-yl)-N-(2,2,2-trifluoroethyl)acetamide (PubChem CID 66274046) has the molecular formula C9H12F3N5O2 and a molecular weight of 279.22 g/mol. Its IUPAC name is 2-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-2-yl)-N-(2,2,2-trifluoroethyl)acetamide.

Molecular Properties

Compound Name2-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-2-yl)-N-(2,2,2-trifluoroethyl)acetamide
PubChem CID66274046
Molecular FormulaC9H12F3N5O2
Molecular Weight279.22 g/mol
Exact Mass279.09
IUPAC Name2-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-2-yl)-N-(2,2,2-trifluoroethyl)acetamide
SMILESO=C(Cn1nc2n(c1=O)CCNC2)NCC(F)(F)F
InChIInChI=1S/C9H12F3N5O2/c10-9(11,12)5-14-7(18)4-17-8(19)16-2-1-13-3-6(16)15-17/h13H,1-5H2,(H,14,18)
InChIKeyNHEJHRKIAMXSFR-UHFFFAOYSA-N
XLogP-1.17
TPSA80.95 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.22
LogP ≤ 5-1.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-2-yl)-N-(2,2,2-trifluoroethyl)acetamide?
The IUPAC name of 2-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-2-yl)-N-(2,2,2-trifluoroethyl)acetamide (CID 66274046) is 2-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-2-yl)-N-(2,2,2-trifluoroethyl)acetamide.
What is the SMILES notation for 2-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-2-yl)-N-(2,2,2-trifluoroethyl)acetamide?
The canonical SMILES for 2-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-2-yl)-N-(2,2,2-trifluoroethyl)acetamide is O=C(Cn1nc2n(c1=O)CCNC2)NCC(F)(F)F.
What is the InChIKey of 2-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-2-yl)-N-(2,2,2-trifluoroethyl)acetamide?
The InChIKey is NHEJHRKIAMXSFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12F3N5O2/c10-9(11,12)5-14-7(18)4-17-8(19)16-2-1-13-3-6(16)15-17/h13H,1-5H2,(H,14,18).
What are the key properties of 2-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-2-yl)-N-(2,2,2-trifluoroethyl)acetamide?
2-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-2-yl)-N-(2,2,2-trifluoroethyl)acetamide has a molecular weight of 279.22 g/mol, XLogP of -1.17, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-2-yl)-N-(2,2,2-trifluoroethyl)acetamide is sourced from PubChem (CID 66274046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).