7-[2-aminoethyl(2,2,2-trifluoroethyl)amino]-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one

C10H13F3N6O — CID 107494216

IUPAC7-[2-aminoethyl(2,2,2-trifluoroethyl)amino]-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
SMILESCc1nc(N(CCN)CC(F)(F)F)cc2n[nH]c(=O)n12
InChIInChI=1S/C10H13F3N6O/c1-6-15-7(4-8-16-17-9(20)19(6)8)18(3-2-14)5-10(11,12)13/h4H,2-3,5,14H2,1H3,(H,17,20)
InChIKeySCPBIYDZTYJJTP-UHFFFAOYSA-N
MW290.25 g/mol
LogP0.05
Rot. Bonds4

About 7-[2-aminoethyl(2,2,2-trifluoroethyl)amino]-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one

7-[2-aminoethyl(2,2,2-trifluoroethyl)amino]-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one (PubChem CID 107494216) has the molecular formula C10H13F3N6O and a molecular weight of 290.25 g/mol. Its IUPAC name is 7-[2-aminoethyl(2,2,2-trifluoroethyl)amino]-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one.

Molecular Properties

Compound Name7-[2-aminoethyl(2,2,2-trifluoroethyl)amino]-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
PubChem CID107494216
Molecular FormulaC10H13F3N6O
Molecular Weight290.25 g/mol
Exact Mass290.11
IUPAC Name7-[2-aminoethyl(2,2,2-trifluoroethyl)amino]-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
SMILESCc1nc(N(CCN)CC(F)(F)F)cc2n[nH]c(=O)n12
InChIInChI=1S/C10H13F3N6O/c1-6-15-7(4-8-16-17-9(20)19(6)8)18(3-2-14)5-10(11,12)13/h4H,2-3,5,14H2,1H3,(H,17,20)
InChIKeySCPBIYDZTYJJTP-UHFFFAOYSA-N
XLogP0.05
TPSA92.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.25
LogP ≤ 50.05
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]-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
The IUPAC name of 7-[2-aminoethyl(2,2,2-trifluoroethyl)amino]-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one (CID 107494216) is 7-[2-aminoethyl(2,2,2-trifluoroethyl)amino]-5-methyl-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]-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
The canonical SMILES for 7-[2-aminoethyl(2,2,2-trifluoroethyl)amino]-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one is Cc1nc(N(CCN)CC(F)(F)F)cc2n[nH]c(=O)n12.
What is the InChIKey of 7-[2-aminoethyl(2,2,2-trifluoroethyl)amino]-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
The InChIKey is SCPBIYDZTYJJTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13F3N6O/c1-6-15-7(4-8-16-17-9(20)19(6)8)18(3-2-14)5-10(11,12)13/h4H,2-3,5,14H2,1H3,(H,17,20).
What are the key properties of 7-[2-aminoethyl(2,2,2-trifluoroethyl)amino]-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
7-[2-aminoethyl(2,2,2-trifluoroethyl)amino]-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one has a molecular weight of 290.25 g/mol, XLogP of 0.05, 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]-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one is sourced from PubChem (CID 107494216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).