2-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl-(2,2,2-trifluoroethyl)amino]acetic acid

C11H17F3N4O2 — CID 79266491

IUPAC2-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl-(2,2,2-trifluoroethyl)amino]acetic acid
SMILESCC(C)Cn1ncnc1CN(CC(=O)O)CC(F)(F)F
InChIInChI=1S/C11H17F3N4O2/c1-8(2)3-18-9(15-7-16-18)4-17(5-10(19)20)6-11(12,13)14/h7-8H,3-6H2,1-2H3,(H,19,20)
InChIKeyBQIBEOXYXCOMTE-UHFFFAOYSA-N
MW294.28 g/mol
LogP1.38
Rot. Bonds7

About 2-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl-(2,2,2-trifluoroethyl)amino]acetic acid

2-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl-(2,2,2-trifluoroethyl)amino]acetic acid (PubChem CID 79266491) has the molecular formula C11H17F3N4O2 and a molecular weight of 294.28 g/mol. Its IUPAC name is 2-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl-(2,2,2-trifluoroethyl)amino]acetic acid.

Molecular Properties

Compound Name2-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl-(2,2,2-trifluoroethyl)amino]acetic acid
PubChem CID79266491
Molecular FormulaC11H17F3N4O2
Molecular Weight294.28 g/mol
Exact Mass294.13
IUPAC Name2-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl-(2,2,2-trifluoroethyl)amino]acetic acid
SMILESCC(C)Cn1ncnc1CN(CC(=O)O)CC(F)(F)F
InChIInChI=1S/C11H17F3N4O2/c1-8(2)3-18-9(15-7-16-18)4-17(5-10(19)20)6-11(12,13)14/h7-8H,3-6H2,1-2H3,(H,19,20)
InChIKeyBQIBEOXYXCOMTE-UHFFFAOYSA-N
XLogP1.38
TPSA71.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.28
LogP ≤ 51.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl-(2,2,2-trifluoroethyl)amino]acetic acid?
The IUPAC name of 2-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl-(2,2,2-trifluoroethyl)amino]acetic acid (CID 79266491) is 2-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl-(2,2,2-trifluoroethyl)amino]acetic acid.
What is the SMILES notation for 2-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl-(2,2,2-trifluoroethyl)amino]acetic acid?
The canonical SMILES for 2-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl-(2,2,2-trifluoroethyl)amino]acetic acid is CC(C)Cn1ncnc1CN(CC(=O)O)CC(F)(F)F.
What is the InChIKey of 2-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl-(2,2,2-trifluoroethyl)amino]acetic acid?
The InChIKey is BQIBEOXYXCOMTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17F3N4O2/c1-8(2)3-18-9(15-7-16-18)4-17(5-10(19)20)6-11(12,13)14/h7-8H,3-6H2,1-2H3,(H,19,20).
What are the key properties of 2-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl-(2,2,2-trifluoroethyl)amino]acetic acid?
2-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl-(2,2,2-trifluoroethyl)amino]acetic acid has a molecular weight of 294.28 g/mol, XLogP of 1.38, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl-(2,2,2-trifluoroethyl)amino]acetic acid is sourced from PubChem (CID 79266491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).