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

C7H8F3N3O2 — CID 83891015

IUPAC3-[4-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]propanoic acid
SMILESO=C(O)CCc1nncn1CC(F)(F)F
InChIInChI=1S/C7H8F3N3O2/c8-7(9,10)3-13-4-11-12-5(13)1-2-6(14)15/h4H,1-3H2,(H,14,15)
InChIKeyNBAORZCOWPAVTA-UHFFFAOYSA-N
MW223.15 g/mol
LogP0.86
Rot. Bonds4

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

3-[4-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]propanoic acid (PubChem CID 83891015) has the molecular formula C7H8F3N3O2 and a molecular weight of 223.15 g/mol. Its IUPAC name is 3-[4-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]propanoic acid.

Molecular Properties

Compound Name3-[4-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]propanoic acid
PubChem CID83891015
Molecular FormulaC7H8F3N3O2
Molecular Weight223.15 g/mol
Exact Mass223.06
IUPAC Name3-[4-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]propanoic acid
SMILESO=C(O)CCc1nncn1CC(F)(F)F
InChIInChI=1S/C7H8F3N3O2/c8-7(9,10)3-13-4-11-12-5(13)1-2-6(14)15/h4H,1-3H2,(H,14,15)
InChIKeyNBAORZCOWPAVTA-UHFFFAOYSA-N
XLogP0.86
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.15
LogP ≤ 50.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(4-Methyl-4H-1,2,4-triazol-3-yl)propanoic acid
CID 28064739
2-[1-(2,2,2-Trifluoroethyl)-1,2,4-triazol-3-yl]acetic acid
CID 83820546
2-[1-(3,3,3-Trifluoropropyl)-1,2,4-triazol-3-yl]acetic acid
CID 83822965
2-[4-(2,2,2-Trifluoroethyl)-1,2,4-triazol-3-yl]acetic acid
CID 83884232
3-[2-Methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]propanoic acid
CID 83891016
3-[1-Methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]propanoic acid
CID 84037291
2-[2-(2-Fluoroethyl)-1,2,4-triazol-3-yl]acetic acid
CID 84654542
3-[2-(2-Fluoroethyl)-1,2,4-triazol-3-yl]propanoic acid
CID 84660870
2-[2-(2-Fluoropropyl)-1,2,4-triazol-3-yl]acetic acid
CID 84660871
2-[2-(3-Fluoropropyl)-1,2,4-triazol-3-yl]acetic acid
CID 84660874
2-[2-(2,2-Difluoroethyl)-1,2,4-triazol-3-yl]acetic acid
CID 84662993
3-[2-(2,2-Difluoroethyl)-1,2,4-triazol-3-yl]propanoic acid
CID 84672879

Frequently Asked Questions

What is the IUPAC name of 3-[4-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]propanoic acid?
The IUPAC name of 3-[4-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]propanoic acid (CID 83891015) is 3-[4-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]propanoic acid.
What is the SMILES notation for 3-[4-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]propanoic acid?
The canonical SMILES for 3-[4-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]propanoic acid is O=C(O)CCc1nncn1CC(F)(F)F.
What is the InChIKey of 3-[4-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]propanoic acid?
The InChIKey is NBAORZCOWPAVTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8F3N3O2/c8-7(9,10)3-13-4-11-12-5(13)1-2-6(14)15/h4H,1-3H2,(H,14,15).
What are the key properties of 3-[4-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]propanoic acid?
3-[4-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]propanoic acid has a molecular weight of 223.15 g/mol, XLogP of 0.86, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]propanoic acid is sourced from PubChem (CID 83891015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).