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

C7H10FN3O2 — CID 84660870

IUPAC3-[2-(2-fluoroethyl)-1,2,4-triazol-3-yl]propanoic acid
SMILESO=C(O)CCc1ncnn1CCF
InChIInChI=1S/C7H10FN3O2/c8-3-4-11-6(9-5-10-11)1-2-7(12)13/h5H,1-4H2,(H,12,13)
InChIKeyWJQGVRKRZYJVCX-UHFFFAOYSA-N
MW187.17 g/mol
LogP0.26
Rot. Bonds5

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

3-[2-(2-fluoroethyl)-1,2,4-triazol-3-yl]propanoic acid (PubChem CID 84660870) has the molecular formula C7H10FN3O2 and a molecular weight of 187.17 g/mol. Its IUPAC name is 3-[2-(2-fluoroethyl)-1,2,4-triazol-3-yl]propanoic acid.

Molecular Properties

Compound Name3-[2-(2-fluoroethyl)-1,2,4-triazol-3-yl]propanoic acid
PubChem CID84660870
Molecular FormulaC7H10FN3O2
Molecular Weight187.17 g/mol
Exact Mass187.08
IUPAC Name3-[2-(2-fluoroethyl)-1,2,4-triazol-3-yl]propanoic acid
SMILESO=C(O)CCc1ncnn1CCF
InChIInChI=1S/C7H10FN3O2/c8-3-4-11-6(9-5-10-11)1-2-7(12)13/h5H,1-4H2,(H,12,13)
InChIKeyWJQGVRKRZYJVCX-UHFFFAOYSA-N
XLogP0.26
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.17
LogP ≤ 50.26
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
4-(1H-1,2,4-triazol-1-yl)butanoic acid
CID 3157456
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
3-[4-(2,2,2-Trifluoroethyl)-1,2,4-triazol-3-yl]propanoic acid
CID 83891015
3-[2-Methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]propanoic acid
CID 83891016
3-(6-Fluoro-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-2-yl)propanoic acid
CID 83964832
3-(8-Fluoro-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-2-yl)propanoic acid
CID 83964848
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
2-[2-(2-Fluoropropyl)-1,2,4-triazol-3-yl]acetic acid
CID 84660871
2-[2-(2-Fluoroethyl)-1,2,4-triazol-3-yl]propanoic acid
CID 84660872

Frequently Asked Questions

What is the IUPAC name of 3-[2-(2-fluoroethyl)-1,2,4-triazol-3-yl]propanoic acid?
The IUPAC name of 3-[2-(2-fluoroethyl)-1,2,4-triazol-3-yl]propanoic acid (CID 84660870) is 3-[2-(2-fluoroethyl)-1,2,4-triazol-3-yl]propanoic acid.
What is the SMILES notation for 3-[2-(2-fluoroethyl)-1,2,4-triazol-3-yl]propanoic acid?
The canonical SMILES for 3-[2-(2-fluoroethyl)-1,2,4-triazol-3-yl]propanoic acid is O=C(O)CCc1ncnn1CCF.
What is the InChIKey of 3-[2-(2-fluoroethyl)-1,2,4-triazol-3-yl]propanoic acid?
The InChIKey is WJQGVRKRZYJVCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10FN3O2/c8-3-4-11-6(9-5-10-11)1-2-7(12)13/h5H,1-4H2,(H,12,13).
What are the key properties of 3-[2-(2-fluoroethyl)-1,2,4-triazol-3-yl]propanoic acid?
3-[2-(2-fluoroethyl)-1,2,4-triazol-3-yl]propanoic acid has a molecular weight of 187.17 g/mol, XLogP of 0.26, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2-fluoroethyl)-1,2,4-triazol-3-yl]propanoic acid is sourced from PubChem (CID 84660870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).