2-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-N-propylacetamide

C9H13F3N4O2 — CID 90542331

IUPAC2-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-N-propylacetamide
SMILESCCCNC(=O)Cn1nc(C(F)(F)F)n(C)c1=O
InChIInChI=1S/C9H13F3N4O2/c1-3-4-13-6(17)5-16-8(18)15(2)7(14-16)9(10,11)12/h3-5H2,1-2H3,(H,13,17)
InChIKeyZAEYTUURZOINBD-UHFFFAOYSA-N
MW266.22 g/mol
LogP0.13
Rot. Bonds4

About 2-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-N-propylacetamide

2-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-N-propylacetamide (PubChem CID 90542331) has the molecular formula C9H13F3N4O2 and a molecular weight of 266.22 g/mol. Its IUPAC name is 2-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-N-propylacetamide.

Molecular Properties

Compound Name2-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-N-propylacetamide
PubChem CID90542331
Molecular FormulaC9H13F3N4O2
Molecular Weight266.22 g/mol
Exact Mass266.10
IUPAC Name2-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-N-propylacetamide
SMILESCCCNC(=O)Cn1nc(C(F)(F)F)n(C)c1=O
InChIInChI=1S/C9H13F3N4O2/c1-3-4-13-6(17)5-16-8(18)15(2)7(14-16)9(10,11)12/h3-5H2,1-2H3,(H,13,17)
InChIKeyZAEYTUURZOINBD-UHFFFAOYSA-N
XLogP0.13
TPSA68.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.22
LogP ≤ 50.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-N-propylacetamide?
The IUPAC name of 2-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-N-propylacetamide (CID 90542331) is 2-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-N-propylacetamide.
What is the SMILES notation for 2-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-N-propylacetamide?
The canonical SMILES for 2-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-N-propylacetamide is CCCNC(=O)Cn1nc(C(F)(F)F)n(C)c1=O.
What is the InChIKey of 2-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-N-propylacetamide?
The InChIKey is ZAEYTUURZOINBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13F3N4O2/c1-3-4-13-6(17)5-16-8(18)15(2)7(14-16)9(10,11)12/h3-5H2,1-2H3,(H,13,17).
What are the key properties of 2-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-N-propylacetamide?
2-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-N-propylacetamide has a molecular weight of 266.22 g/mol, XLogP of 0.13, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-N-propylacetamide is sourced from PubChem (CID 90542331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).