3,3,3-trifluoro-2-methyl-2-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methylamino]propanoic acid

C11H17F3N4O2 — CID 79789679

IUPAC3,3,3-trifluoro-2-methyl-2-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methylamino]propanoic acid
SMILESCC(C)Cn1ncnc1CNC(C)(C(=O)O)C(F)(F)F
InChIInChI=1S/C11H17F3N4O2/c1-7(2)5-18-8(15-6-17-18)4-16-10(3,9(19)20)11(12,13)14/h6-7,16H,4-5H2,1-3H3,(H,19,20)
InChIKeyGQIDNMHZYDMCSI-UHFFFAOYSA-N
MW294.28 g/mol
LogP1.43
Rot. Bonds6

About 3,3,3-trifluoro-2-methyl-2-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methylamino]propanoic acid

3,3,3-trifluoro-2-methyl-2-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methylamino]propanoic acid (PubChem CID 79789679) has the molecular formula C11H17F3N4O2 and a molecular weight of 294.28 g/mol. Its IUPAC name is 3,3,3-trifluoro-2-methyl-2-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methylamino]propanoic acid.

Molecular Properties

Compound Name3,3,3-trifluoro-2-methyl-2-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methylamino]propanoic acid
PubChem CID79789679
Molecular FormulaC11H17F3N4O2
Molecular Weight294.28 g/mol
Exact Mass294.13
IUPAC Name3,3,3-trifluoro-2-methyl-2-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methylamino]propanoic acid
SMILESCC(C)Cn1ncnc1CNC(C)(C(=O)O)C(F)(F)F
InChIInChI=1S/C11H17F3N4O2/c1-7(2)5-18-8(15-6-17-18)4-16-10(3,9(19)20)11(12,13)14/h6-7,16H,4-5H2,1-3H3,(H,19,20)
InChIKeyGQIDNMHZYDMCSI-UHFFFAOYSA-N
XLogP1.43
TPSA80.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.28
LogP ≤ 51.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-2-methyl-2-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methylamino]propanoic acid?
The IUPAC name of 3,3,3-trifluoro-2-methyl-2-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methylamino]propanoic acid (CID 79789679) is 3,3,3-trifluoro-2-methyl-2-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methylamino]propanoic acid.
What is the SMILES notation for 3,3,3-trifluoro-2-methyl-2-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methylamino]propanoic acid?
The canonical SMILES for 3,3,3-trifluoro-2-methyl-2-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methylamino]propanoic acid is CC(C)Cn1ncnc1CNC(C)(C(=O)O)C(F)(F)F.
What is the InChIKey of 3,3,3-trifluoro-2-methyl-2-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methylamino]propanoic acid?
The InChIKey is GQIDNMHZYDMCSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17F3N4O2/c1-7(2)5-18-8(15-6-17-18)4-16-10(3,9(19)20)11(12,13)14/h6-7,16H,4-5H2,1-3H3,(H,19,20).
What are the key properties of 3,3,3-trifluoro-2-methyl-2-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methylamino]propanoic acid?
3,3,3-trifluoro-2-methyl-2-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methylamino]propanoic acid has a molecular weight of 294.28 g/mol, XLogP of 1.43, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-2-methyl-2-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methylamino]propanoic acid is sourced from PubChem (CID 79789679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).