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

C5H4F3N3O2 — CID 54217421

IUPAC2-[3-(trifluoromethyl)-1,2,4-triazol-4-yl]acetic acid
SMILESO=C(O)Cn1cnnc1C(F)(F)F
InChIInChI=1S/C5H4F3N3O2/c6-5(7,8)4-10-9-2-11(4)1-3(12)13/h2H,1H2,(H,12,13)
InChIKeyHPKJEQGLMLSNLJ-UHFFFAOYSA-N
MW195.10 g/mol
LogP0.38
Rot. Bonds2

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

2-[3-(trifluoromethyl)-1,2,4-triazol-4-yl]acetic acid (PubChem CID 54217421) has the molecular formula C5H4F3N3O2 and a molecular weight of 195.10 g/mol. Its IUPAC name is 2-[3-(trifluoromethyl)-1,2,4-triazol-4-yl]acetic acid.

Molecular Properties

Compound Name2-[3-(trifluoromethyl)-1,2,4-triazol-4-yl]acetic acid
PubChem CID54217421
Molecular FormulaC5H4F3N3O2
Molecular Weight195.10 g/mol
Exact Mass195.03
IUPAC Name2-[3-(trifluoromethyl)-1,2,4-triazol-4-yl]acetic acid
SMILESO=C(O)Cn1cnnc1C(F)(F)F
InChIInChI=1S/C5H4F3N3O2/c6-5(7,8)4-10-9-2-11(4)1-3(12)13/h2H,1H2,(H,12,13)
InChIKeyHPKJEQGLMLSNLJ-UHFFFAOYSA-N
XLogP0.38
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.10
LogP ≤ 50.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(trifluoromethyl)-1,2,4-triazol-4-yl]acetic acid?
The IUPAC name of 2-[3-(trifluoromethyl)-1,2,4-triazol-4-yl]acetic acid (CID 54217421) is 2-[3-(trifluoromethyl)-1,2,4-triazol-4-yl]acetic acid.
What is the SMILES notation for 2-[3-(trifluoromethyl)-1,2,4-triazol-4-yl]acetic acid?
The canonical SMILES for 2-[3-(trifluoromethyl)-1,2,4-triazol-4-yl]acetic acid is O=C(O)Cn1cnnc1C(F)(F)F.
What is the InChIKey of 2-[3-(trifluoromethyl)-1,2,4-triazol-4-yl]acetic acid?
The InChIKey is HPKJEQGLMLSNLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H4F3N3O2/c6-5(7,8)4-10-9-2-11(4)1-3(12)13/h2H,1H2,(H,12,13).
What are the key properties of 2-[3-(trifluoromethyl)-1,2,4-triazol-4-yl]acetic acid?
2-[3-(trifluoromethyl)-1,2,4-triazol-4-yl]acetic acid has a molecular weight of 195.10 g/mol, XLogP of 0.38, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(trifluoromethyl)-1,2,4-triazol-4-yl]acetic acid is sourced from PubChem (CID 54217421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).