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

C6H6F3N3O2 — CID 83820546

IUPAC2-[1-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]acetic acid
SMILESO=C(O)Cc1ncn(CC(F)(F)F)n1
InChIInChI=1S/C6H6F3N3O2/c7-6(8,9)2-12-3-10-4(11-12)1-5(13)14/h3H,1-2H2,(H,13,14)
InChIKeyQMOTYNFFXWBLRW-UHFFFAOYSA-N
MW209.13 g/mol
LogP0.47
Rot. Bonds3

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

2-[1-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]acetic acid (PubChem CID 83820546) has the molecular formula C6H6F3N3O2 and a molecular weight of 209.13 g/mol. Its IUPAC name is 2-[1-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]acetic acid.

Molecular Properties

Compound Name2-[1-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]acetic acid
PubChem CID83820546
Molecular FormulaC6H6F3N3O2
Molecular Weight209.13 g/mol
Exact Mass209.04
IUPAC Name2-[1-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]acetic acid
SMILESO=C(O)Cc1ncn(CC(F)(F)F)n1
InChIInChI=1S/C6H6F3N3O2/c7-6(8,9)2-12-3-10-4(11-12)1-5(13)14/h3H,1-2H2,(H,13,14)
InChIKeyQMOTYNFFXWBLRW-UHFFFAOYSA-N
XLogP0.47
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.13
LogP ≤ 50.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]acetic acid?
The IUPAC name of 2-[1-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]acetic acid (CID 83820546) is 2-[1-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]acetic acid.
What is the SMILES notation for 2-[1-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]acetic acid?
The canonical SMILES for 2-[1-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]acetic acid is O=C(O)Cc1ncn(CC(F)(F)F)n1.
What is the InChIKey of 2-[1-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]acetic acid?
The InChIKey is QMOTYNFFXWBLRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6F3N3O2/c7-6(8,9)2-12-3-10-4(11-12)1-5(13)14/h3H,1-2H2,(H,13,14).
What are the key properties of 2-[1-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]acetic acid?
2-[1-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]acetic acid has a molecular weight of 209.13 g/mol, XLogP of 0.47, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]acetic acid is sourced from PubChem (CID 83820546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).