1-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]propan-1-one

C6H6F3N3O — CID 171521925

IUPAC1-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]propan-1-one
SMILESCCC(=O)c1n[nH]c(C(F)(F)F)n1
InChIInChI=1S/C6H6F3N3O/c1-2-3(13)4-10-5(12-11-4)6(7,8)9/h2H2,1H3,(H,10,11,12)
InChIKeyIZHZHHJLPFSWAF-UHFFFAOYSA-N
MW193.13 g/mol
LogP1.42
Rot. Bonds2

About 1-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]propan-1-one

1-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]propan-1-one (PubChem CID 171521925) has the molecular formula C6H6F3N3O and a molecular weight of 193.13 g/mol. Its IUPAC name is 1-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]propan-1-one.

Molecular Properties

Compound Name1-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]propan-1-one
PubChem CID171521925
Molecular FormulaC6H6F3N3O
Molecular Weight193.13 g/mol
Exact Mass193.05
IUPAC Name1-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]propan-1-one
SMILESCCC(=O)c1n[nH]c(C(F)(F)F)n1
InChIInChI=1S/C6H6F3N3O/c1-2-3(13)4-10-5(12-11-4)6(7,8)9/h2H2,1H3,(H,10,11,12)
InChIKeyIZHZHHJLPFSWAF-UHFFFAOYSA-N
XLogP1.42
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.13
LogP ≤ 51.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]propan-1-one 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 1-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]propan-1-one?
The IUPAC name of 1-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]propan-1-one (CID 171521925) is 1-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]propan-1-one.
What is the SMILES notation for 1-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]propan-1-one?
The canonical SMILES for 1-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]propan-1-one is CCC(=O)c1n[nH]c(C(F)(F)F)n1.
What is the InChIKey of 1-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]propan-1-one?
The InChIKey is IZHZHHJLPFSWAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6F3N3O/c1-2-3(13)4-10-5(12-11-4)6(7,8)9/h2H2,1H3,(H,10,11,12).
What are the key properties of 1-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]propan-1-one?
1-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]propan-1-one has a molecular weight of 193.13 g/mol, XLogP of 1.42, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]propan-1-one is sourced from PubChem (CID 171521925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).