7-[2-aminoethyl(2,2,2-trifluoroethyl)amino]-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one

C9H11F3N6O — CID 107494181

IUPAC7-[2-aminoethyl(2,2,2-trifluoroethyl)amino]-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
SMILESNCCN(CC(F)(F)F)c1cc2n[nH]c(=O)n2cn1
InChIInChI=1S/C9H11F3N6O/c10-9(11,12)4-17(2-1-13)6-3-7-15-16-8(19)18(7)5-14-6/h3,5H,1-2,4,13H2,(H,16,19)
InChIKeyZTIQEPSCYJRCIE-UHFFFAOYSA-N
MW276.22 g/mol
LogP-0.25
Rot. Bonds4

About 7-[2-aminoethyl(2,2,2-trifluoroethyl)amino]-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one

7-[2-aminoethyl(2,2,2-trifluoroethyl)amino]-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one (PubChem CID 107494181) has the molecular formula C9H11F3N6O and a molecular weight of 276.22 g/mol. Its IUPAC name is 7-[2-aminoethyl(2,2,2-trifluoroethyl)amino]-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one.

Molecular Properties

Compound Name7-[2-aminoethyl(2,2,2-trifluoroethyl)amino]-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
PubChem CID107494181
Molecular FormulaC9H11F3N6O
Molecular Weight276.22 g/mol
Exact Mass276.09
IUPAC Name7-[2-aminoethyl(2,2,2-trifluoroethyl)amino]-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
SMILESNCCN(CC(F)(F)F)c1cc2n[nH]c(=O)n2cn1
InChIInChI=1S/C9H11F3N6O/c10-9(11,12)4-17(2-1-13)6-3-7-15-16-8(19)18(7)5-14-6/h3,5H,1-2,4,13H2,(H,16,19)
InChIKeyZTIQEPSCYJRCIE-UHFFFAOYSA-N
XLogP-0.25
TPSA92.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.22
LogP ≤ 5-0.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7-[2-aminoethyl(2,2,2-trifluoroethyl)amino]-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
The IUPAC name of 7-[2-aminoethyl(2,2,2-trifluoroethyl)amino]-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one (CID 107494181) is 7-[2-aminoethyl(2,2,2-trifluoroethyl)amino]-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one.
What is the SMILES notation for 7-[2-aminoethyl(2,2,2-trifluoroethyl)amino]-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
The canonical SMILES for 7-[2-aminoethyl(2,2,2-trifluoroethyl)amino]-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one is NCCN(CC(F)(F)F)c1cc2n[nH]c(=O)n2cn1.
What is the InChIKey of 7-[2-aminoethyl(2,2,2-trifluoroethyl)amino]-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
The InChIKey is ZTIQEPSCYJRCIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11F3N6O/c10-9(11,12)4-17(2-1-13)6-3-7-15-16-8(19)18(7)5-14-6/h3,5H,1-2,4,13H2,(H,16,19).
What are the key properties of 7-[2-aminoethyl(2,2,2-trifluoroethyl)amino]-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
7-[2-aminoethyl(2,2,2-trifluoroethyl)amino]-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one has a molecular weight of 276.22 g/mol, XLogP of -0.25, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-aminoethyl(2,2,2-trifluoroethyl)amino]-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one is sourced from PubChem (CID 107494181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).