2-(3-amino-1,1,1-trifluoropropan-2-yl)-[1,2,4]triazolo[4,3-a]pyrazin-3-one

C8H8F3N5O — CID 66271529

IUPAC2-(3-amino-1,1,1-trifluoropropan-2-yl)-[1,2,4]triazolo[4,3-a]pyrazin-3-one
SMILESNCC(n1nc2cnccn2c1=O)C(F)(F)F
InChIInChI=1S/C8H8F3N5O/c9-8(10,11)5(3-12)16-7(17)15-2-1-13-4-6(15)14-16/h1-2,4-5H,3,12H2
InChIKeyHHQUCNMXXOGXOV-UHFFFAOYSA-N
MW247.18 g/mol
LogP-0.05
Rot. Bonds2

About 2-(3-amino-1,1,1-trifluoropropan-2-yl)-[1,2,4]triazolo[4,3-a]pyrazin-3-one

2-(3-amino-1,1,1-trifluoropropan-2-yl)-[1,2,4]triazolo[4,3-a]pyrazin-3-one (PubChem CID 66271529) has the molecular formula C8H8F3N5O and a molecular weight of 247.18 g/mol. Its IUPAC name is 2-(3-amino-1,1,1-trifluoropropan-2-yl)-[1,2,4]triazolo[4,3-a]pyrazin-3-one.

Molecular Properties

Compound Name2-(3-amino-1,1,1-trifluoropropan-2-yl)-[1,2,4]triazolo[4,3-a]pyrazin-3-one
PubChem CID66271529
Molecular FormulaC8H8F3N5O
Molecular Weight247.18 g/mol
Exact Mass247.07
IUPAC Name2-(3-amino-1,1,1-trifluoropropan-2-yl)-[1,2,4]triazolo[4,3-a]pyrazin-3-one
SMILESNCC(n1nc2cnccn2c1=O)C(F)(F)F
InChIInChI=1S/C8H8F3N5O/c9-8(10,11)5(3-12)16-7(17)15-2-1-13-4-6(15)14-16/h1-2,4-5H,3,12H2
InChIKeyHHQUCNMXXOGXOV-UHFFFAOYSA-N
XLogP-0.05
TPSA78.21 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.18
LogP ≤ 5-0.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(3-amino-1,1,1-trifluoropropan-2-yl)-[1,2,4]triazolo[4,3-a]pyrazin-3-one?
The IUPAC name of 2-(3-amino-1,1,1-trifluoropropan-2-yl)-[1,2,4]triazolo[4,3-a]pyrazin-3-one (CID 66271529) is 2-(3-amino-1,1,1-trifluoropropan-2-yl)-[1,2,4]triazolo[4,3-a]pyrazin-3-one.
What is the SMILES notation for 2-(3-amino-1,1,1-trifluoropropan-2-yl)-[1,2,4]triazolo[4,3-a]pyrazin-3-one?
The canonical SMILES for 2-(3-amino-1,1,1-trifluoropropan-2-yl)-[1,2,4]triazolo[4,3-a]pyrazin-3-one is NCC(n1nc2cnccn2c1=O)C(F)(F)F.
What is the InChIKey of 2-(3-amino-1,1,1-trifluoropropan-2-yl)-[1,2,4]triazolo[4,3-a]pyrazin-3-one?
The InChIKey is HHQUCNMXXOGXOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8F3N5O/c9-8(10,11)5(3-12)16-7(17)15-2-1-13-4-6(15)14-16/h1-2,4-5H,3,12H2.
What are the key properties of 2-(3-amino-1,1,1-trifluoropropan-2-yl)-[1,2,4]triazolo[4,3-a]pyrazin-3-one?
2-(3-amino-1,1,1-trifluoropropan-2-yl)-[1,2,4]triazolo[4,3-a]pyrazin-3-one has a molecular weight of 247.18 g/mol, XLogP of -0.05, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-amino-1,1,1-trifluoropropan-2-yl)-[1,2,4]triazolo[4,3-a]pyrazin-3-one is sourced from PubChem (CID 66271529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).