2-(1-tert-butyl-3-methyl-5-oxo-1,2,4-triazol-4-yl)-N-(2,2,2-trifluoroethyl)acetamide

C11H17F3N4O2 — CID 75447205

IUPAC2-(1-tert-butyl-3-methyl-5-oxo-1,2,4-triazol-4-yl)-N-(2,2,2-trifluoroethyl)acetamide
SMILESCc1nn(C(C)(C)C)c(=O)n1CC(=O)NCC(F)(F)F
InChIInChI=1S/C11H17F3N4O2/c1-7-16-18(10(2,3)4)9(20)17(7)5-8(19)15-6-11(12,13)14/h5-6H2,1-4H3,(H,15,19)
InChIKeyIQOIIVYDUHDXPF-UHFFFAOYSA-N
MW294.28 g/mol
LogP0.79
Rot. Bonds3

About 2-(1-tert-butyl-3-methyl-5-oxo-1,2,4-triazol-4-yl)-N-(2,2,2-trifluoroethyl)acetamide

2-(1-tert-butyl-3-methyl-5-oxo-1,2,4-triazol-4-yl)-N-(2,2,2-trifluoroethyl)acetamide (PubChem CID 75447205) has the molecular formula C11H17F3N4O2 and a molecular weight of 294.28 g/mol. Its IUPAC name is 2-(1-tert-butyl-3-methyl-5-oxo-1,2,4-triazol-4-yl)-N-(2,2,2-trifluoroethyl)acetamide.

Molecular Properties

Compound Name2-(1-tert-butyl-3-methyl-5-oxo-1,2,4-triazol-4-yl)-N-(2,2,2-trifluoroethyl)acetamide
PubChem CID75447205
Molecular FormulaC11H17F3N4O2
Molecular Weight294.28 g/mol
Exact Mass294.13
IUPAC Name2-(1-tert-butyl-3-methyl-5-oxo-1,2,4-triazol-4-yl)-N-(2,2,2-trifluoroethyl)acetamide
SMILESCc1nn(C(C)(C)C)c(=O)n1CC(=O)NCC(F)(F)F
InChIInChI=1S/C11H17F3N4O2/c1-7-16-18(10(2,3)4)9(20)17(7)5-8(19)15-6-11(12,13)14/h5-6H2,1-4H3,(H,15,19)
InChIKeyIQOIIVYDUHDXPF-UHFFFAOYSA-N
XLogP0.79
TPSA68.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.28
LogP ≤ 50.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(1-tert-butyl-3-methyl-5-oxo-1,2,4-triazol-4-yl)-N-(2,2,2-trifluoroethyl)acetamide?
The IUPAC name of 2-(1-tert-butyl-3-methyl-5-oxo-1,2,4-triazol-4-yl)-N-(2,2,2-trifluoroethyl)acetamide (CID 75447205) is 2-(1-tert-butyl-3-methyl-5-oxo-1,2,4-triazol-4-yl)-N-(2,2,2-trifluoroethyl)acetamide.
What is the SMILES notation for 2-(1-tert-butyl-3-methyl-5-oxo-1,2,4-triazol-4-yl)-N-(2,2,2-trifluoroethyl)acetamide?
The canonical SMILES for 2-(1-tert-butyl-3-methyl-5-oxo-1,2,4-triazol-4-yl)-N-(2,2,2-trifluoroethyl)acetamide is Cc1nn(C(C)(C)C)c(=O)n1CC(=O)NCC(F)(F)F.
What is the InChIKey of 2-(1-tert-butyl-3-methyl-5-oxo-1,2,4-triazol-4-yl)-N-(2,2,2-trifluoroethyl)acetamide?
The InChIKey is IQOIIVYDUHDXPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17F3N4O2/c1-7-16-18(10(2,3)4)9(20)17(7)5-8(19)15-6-11(12,13)14/h5-6H2,1-4H3,(H,15,19).
What are the key properties of 2-(1-tert-butyl-3-methyl-5-oxo-1,2,4-triazol-4-yl)-N-(2,2,2-trifluoroethyl)acetamide?
2-(1-tert-butyl-3-methyl-5-oxo-1,2,4-triazol-4-yl)-N-(2,2,2-trifluoroethyl)acetamide has a molecular weight of 294.28 g/mol, XLogP of 0.79, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-tert-butyl-3-methyl-5-oxo-1,2,4-triazol-4-yl)-N-(2,2,2-trifluoroethyl)acetamide is sourced from PubChem (CID 75447205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).