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

C9H13F3N4O2 — CID 79257936

IUPAC2-[(2-ethyl-1,2,4-triazol-3-yl)methyl-(2,2,2-trifluoroethyl)amino]acetic acid
SMILESCCn1ncnc1CN(CC(=O)O)CC(F)(F)F
InChIInChI=1S/C9H13F3N4O2/c1-2-16-7(13-6-14-16)3-15(4-8(17)18)5-9(10,11)12/h6H,2-5H2,1H3,(H,17,18)
InChIKeyXYSOUUOBAXGGCG-UHFFFAOYSA-N
MW266.22 g/mol
LogP0.75
Rot. Bonds6

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

2-[(2-ethyl-1,2,4-triazol-3-yl)methyl-(2,2,2-trifluoroethyl)amino]acetic acid (PubChem CID 79257936) has the molecular formula C9H13F3N4O2 and a molecular weight of 266.22 g/mol. Its IUPAC name is 2-[(2-ethyl-1,2,4-triazol-3-yl)methyl-(2,2,2-trifluoroethyl)amino]acetic acid.

Molecular Properties

Compound Name2-[(2-ethyl-1,2,4-triazol-3-yl)methyl-(2,2,2-trifluoroethyl)amino]acetic acid
PubChem CID79257936
Molecular FormulaC9H13F3N4O2
Molecular Weight266.22 g/mol
Exact Mass266.10
IUPAC Name2-[(2-ethyl-1,2,4-triazol-3-yl)methyl-(2,2,2-trifluoroethyl)amino]acetic acid
SMILESCCn1ncnc1CN(CC(=O)O)CC(F)(F)F
InChIInChI=1S/C9H13F3N4O2/c1-2-16-7(13-6-14-16)3-15(4-8(17)18)5-9(10,11)12/h6H,2-5H2,1H3,(H,17,18)
InChIKeyXYSOUUOBAXGGCG-UHFFFAOYSA-N
XLogP0.75
TPSA71.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.22
LogP ≤ 50.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-ethyl-1,2,4-triazol-3-yl)methyl-(2,2,2-trifluoroethyl)amino]acetic acid?
The IUPAC name of 2-[(2-ethyl-1,2,4-triazol-3-yl)methyl-(2,2,2-trifluoroethyl)amino]acetic acid (CID 79257936) is 2-[(2-ethyl-1,2,4-triazol-3-yl)methyl-(2,2,2-trifluoroethyl)amino]acetic acid.
What is the SMILES notation for 2-[(2-ethyl-1,2,4-triazol-3-yl)methyl-(2,2,2-trifluoroethyl)amino]acetic acid?
The canonical SMILES for 2-[(2-ethyl-1,2,4-triazol-3-yl)methyl-(2,2,2-trifluoroethyl)amino]acetic acid is CCn1ncnc1CN(CC(=O)O)CC(F)(F)F.
What is the InChIKey of 2-[(2-ethyl-1,2,4-triazol-3-yl)methyl-(2,2,2-trifluoroethyl)amino]acetic acid?
The InChIKey is XYSOUUOBAXGGCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13F3N4O2/c1-2-16-7(13-6-14-16)3-15(4-8(17)18)5-9(10,11)12/h6H,2-5H2,1H3,(H,17,18).
What are the key properties of 2-[(2-ethyl-1,2,4-triazol-3-yl)methyl-(2,2,2-trifluoroethyl)amino]acetic acid?
2-[(2-ethyl-1,2,4-triazol-3-yl)methyl-(2,2,2-trifluoroethyl)amino]acetic acid has a molecular weight of 266.22 g/mol, XLogP of 0.75, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-ethyl-1,2,4-triazol-3-yl)methyl-(2,2,2-trifluoroethyl)amino]acetic acid is sourced from PubChem (CID 79257936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).