3,3,3-trifluoro-2-methyl-2-[(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]propanoic acid

C10H10F3N5O2 — CID 79798894

IUPAC3,3,3-trifluoro-2-methyl-2-[(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]propanoic acid
SMILESCc1cc(NC(C)(C(=O)O)C(F)(F)F)n2ncnc2n1
InChIInChI=1S/C10H10F3N5O2/c1-5-3-6(18-8(16-5)14-4-15-18)17-9(2,7(19)20)10(11,12)13/h3-4,17H,1-2H3,(H,19,20)
InChIKeyUKGDZVHQTYQAMQ-UHFFFAOYSA-N
MW289.22 g/mol
LogP1.25
Rot. Bonds3

About 3,3,3-trifluoro-2-methyl-2-[(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]propanoic acid

3,3,3-trifluoro-2-methyl-2-[(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]propanoic acid (PubChem CID 79798894) has the molecular formula C10H10F3N5O2 and a molecular weight of 289.22 g/mol. Its IUPAC name is 3,3,3-trifluoro-2-methyl-2-[(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]propanoic acid.

Molecular Properties

Compound Name3,3,3-trifluoro-2-methyl-2-[(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]propanoic acid
PubChem CID79798894
Molecular FormulaC10H10F3N5O2
Molecular Weight289.22 g/mol
Exact Mass289.08
IUPAC Name3,3,3-trifluoro-2-methyl-2-[(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]propanoic acid
SMILESCc1cc(NC(C)(C(=O)O)C(F)(F)F)n2ncnc2n1
InChIInChI=1S/C10H10F3N5O2/c1-5-3-6(18-8(16-5)14-4-15-18)17-9(2,7(19)20)10(11,12)13/h3-4,17H,1-2H3,(H,19,20)
InChIKeyUKGDZVHQTYQAMQ-UHFFFAOYSA-N
XLogP1.25
TPSA92.41 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.22
LogP ≤ 51.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-2-methyl-2-[(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]propanoic acid?
The IUPAC name of 3,3,3-trifluoro-2-methyl-2-[(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]propanoic acid (CID 79798894) is 3,3,3-trifluoro-2-methyl-2-[(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]propanoic acid.
What is the SMILES notation for 3,3,3-trifluoro-2-methyl-2-[(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]propanoic acid?
The canonical SMILES for 3,3,3-trifluoro-2-methyl-2-[(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]propanoic acid is Cc1cc(NC(C)(C(=O)O)C(F)(F)F)n2ncnc2n1.
What is the InChIKey of 3,3,3-trifluoro-2-methyl-2-[(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]propanoic acid?
The InChIKey is UKGDZVHQTYQAMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10F3N5O2/c1-5-3-6(18-8(16-5)14-4-15-18)17-9(2,7(19)20)10(11,12)13/h3-4,17H,1-2H3,(H,19,20).
What are the key properties of 3,3,3-trifluoro-2-methyl-2-[(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]propanoic acid?
3,3,3-trifluoro-2-methyl-2-[(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]propanoic acid has a molecular weight of 289.22 g/mol, XLogP of 1.25, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-2-methyl-2-[(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]propanoic acid is sourced from PubChem (CID 79798894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).