2-[[2-(triazol-1-yl)acetyl]-(2,2,2-trifluoroethyl)amino]acetic acid

C8H9F3N4O3 — CID 113291689

IUPAC2-[[2-(triazol-1-yl)acetyl]-(2,2,2-trifluoroethyl)amino]acetic acid
SMILESO=C(O)CN(CC(F)(F)F)C(=O)Cn1ccnn1
InChIInChI=1S/C8H9F3N4O3/c9-8(10,11)5-14(4-7(17)18)6(16)3-15-2-1-12-13-15/h1-2H,3-5H2,(H,17,18)
InChIKeyPKTRGWNDEAYGQQ-UHFFFAOYSA-N
MW266.18 g/mol
LogP-0.25
Rot. Bonds5

About 2-[[2-(triazol-1-yl)acetyl]-(2,2,2-trifluoroethyl)amino]acetic acid

2-[[2-(triazol-1-yl)acetyl]-(2,2,2-trifluoroethyl)amino]acetic acid (PubChem CID 113291689) has the molecular formula C8H9F3N4O3 and a molecular weight of 266.18 g/mol. Its IUPAC name is 2-[[2-(triazol-1-yl)acetyl]-(2,2,2-trifluoroethyl)amino]acetic acid.

Molecular Properties

Compound Name2-[[2-(triazol-1-yl)acetyl]-(2,2,2-trifluoroethyl)amino]acetic acid
PubChem CID113291689
Molecular FormulaC8H9F3N4O3
Molecular Weight266.18 g/mol
Exact Mass266.06
IUPAC Name2-[[2-(triazol-1-yl)acetyl]-(2,2,2-trifluoroethyl)amino]acetic acid
SMILESO=C(O)CN(CC(F)(F)F)C(=O)Cn1ccnn1
InChIInChI=1S/C8H9F3N4O3/c9-8(10,11)5-14(4-7(17)18)6(16)3-15-2-1-12-13-15/h1-2H,3-5H2,(H,17,18)
InChIKeyPKTRGWNDEAYGQQ-UHFFFAOYSA-N
XLogP-0.25
TPSA88.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.18
LogP ≤ 5-0.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-(triazol-1-yl)acetyl]-(2,2,2-trifluoroethyl)amino]acetic acid?
The IUPAC name of 2-[[2-(triazol-1-yl)acetyl]-(2,2,2-trifluoroethyl)amino]acetic acid (CID 113291689) is 2-[[2-(triazol-1-yl)acetyl]-(2,2,2-trifluoroethyl)amino]acetic acid.
What is the SMILES notation for 2-[[2-(triazol-1-yl)acetyl]-(2,2,2-trifluoroethyl)amino]acetic acid?
The canonical SMILES for 2-[[2-(triazol-1-yl)acetyl]-(2,2,2-trifluoroethyl)amino]acetic acid is O=C(O)CN(CC(F)(F)F)C(=O)Cn1ccnn1.
What is the InChIKey of 2-[[2-(triazol-1-yl)acetyl]-(2,2,2-trifluoroethyl)amino]acetic acid?
The InChIKey is PKTRGWNDEAYGQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9F3N4O3/c9-8(10,11)5-14(4-7(17)18)6(16)3-15-2-1-12-13-15/h1-2H,3-5H2,(H,17,18).
What are the key properties of 2-[[2-(triazol-1-yl)acetyl]-(2,2,2-trifluoroethyl)amino]acetic acid?
2-[[2-(triazol-1-yl)acetyl]-(2,2,2-trifluoroethyl)amino]acetic acid has a molecular weight of 266.18 g/mol, XLogP of -0.25, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(triazol-1-yl)acetyl]-(2,2,2-trifluoroethyl)amino]acetic acid is sourced from PubChem (CID 113291689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).