tert-butyl 3-[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]propanoate

C10H14F3N3O2 — CID 157330872

IUPACtert-butyl 3-[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]propanoate
SMILESCC(C)(C)OC(=O)CCc1nc(C(F)(F)F)n[nH]1
InChIInChI=1S/C10H14F3N3O2/c1-9(2,3)18-7(17)5-4-6-14-8(16-15-6)10(11,12)13/h4-5H2,1-3H3,(H,14,15,16)
InChIKeyYPKMAIRRDFUWAZ-UHFFFAOYSA-N
MW265.23 g/mol
LogP2.10
Rot. Bonds3

About tert-butyl 3-[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]propanoate

tert-butyl 3-[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]propanoate (PubChem CID 157330872) has the molecular formula C10H14F3N3O2 and a molecular weight of 265.23 g/mol. Its IUPAC name is tert-butyl 3-[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]propanoate.

Molecular Properties

Compound Nametert-butyl 3-[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]propanoate
PubChem CID157330872
Molecular FormulaC10H14F3N3O2
Molecular Weight265.23 g/mol
Exact Mass265.10
IUPAC Nametert-butyl 3-[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]propanoate
SMILESCC(C)(C)OC(=O)CCc1nc(C(F)(F)F)n[nH]1
InChIInChI=1S/C10H14F3N3O2/c1-9(2,3)18-7(17)5-4-6-14-8(16-15-6)10(11,12)13/h4-5H2,1-3H3,(H,14,15,16)
InChIKeyYPKMAIRRDFUWAZ-UHFFFAOYSA-N
XLogP2.10
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.23
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze tert-butyl 3-[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]propanoate?
The IUPAC name of tert-butyl 3-[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]propanoate (CID 157330872) is tert-butyl 3-[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]propanoate.
What is the SMILES notation for tert-butyl 3-[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]propanoate?
The canonical SMILES for tert-butyl 3-[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]propanoate is CC(C)(C)OC(=O)CCc1nc(C(F)(F)F)n[nH]1.
What is the InChIKey of tert-butyl 3-[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]propanoate?
The InChIKey is YPKMAIRRDFUWAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14F3N3O2/c1-9(2,3)18-7(17)5-4-6-14-8(16-15-6)10(11,12)13/h4-5H2,1-3H3,(H,14,15,16).
What are the key properties of tert-butyl 3-[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]propanoate?
tert-butyl 3-[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]propanoate has a molecular weight of 265.23 g/mol, XLogP of 2.10, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]propanoate is sourced from PubChem (CID 157330872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).