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

C10H15F3N4O2 — CID 90542333

IUPACN-tert-butyl-2-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]acetamide
SMILESCn1c(C(F)(F)F)nn(CC(=O)NC(C)(C)C)c1=O
InChIInChI=1S/C10H15F3N4O2/c1-9(2,3)14-6(18)5-17-8(19)16(4)7(15-17)10(11,12)13/h5H2,1-4H3,(H,14,18)
InChIKeyKHEXUAQXQXIQAP-UHFFFAOYSA-N
MW280.25 g/mol
LogP0.52
Rot. Bonds2

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

N-tert-butyl-2-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]acetamide (PubChem CID 90542333) has the molecular formula C10H15F3N4O2 and a molecular weight of 280.25 g/mol. Its IUPAC name is N-tert-butyl-2-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]acetamide.

Molecular Properties

Compound NameN-tert-butyl-2-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]acetamide
PubChem CID90542333
Molecular FormulaC10H15F3N4O2
Molecular Weight280.25 g/mol
Exact Mass280.11
IUPAC NameN-tert-butyl-2-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]acetamide
SMILESCn1c(C(F)(F)F)nn(CC(=O)NC(C)(C)C)c1=O
InChIInChI=1S/C10H15F3N4O2/c1-9(2,3)14-6(18)5-17-8(19)16(4)7(15-17)10(11,12)13/h5H2,1-4H3,(H,14,18)
InChIKeyKHEXUAQXQXIQAP-UHFFFAOYSA-N
XLogP0.52
TPSA68.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.25
LogP ≤ 50.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]acetamide?
The IUPAC name of N-tert-butyl-2-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]acetamide (CID 90542333) is N-tert-butyl-2-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]acetamide.
What is the SMILES notation for N-tert-butyl-2-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]acetamide?
The canonical SMILES for N-tert-butyl-2-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]acetamide is Cn1c(C(F)(F)F)nn(CC(=O)NC(C)(C)C)c1=O.
What is the InChIKey of N-tert-butyl-2-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]acetamide?
The InChIKey is KHEXUAQXQXIQAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15F3N4O2/c1-9(2,3)14-6(18)5-17-8(19)16(4)7(15-17)10(11,12)13/h5H2,1-4H3,(H,14,18).
What are the key properties of N-tert-butyl-2-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]acetamide?
N-tert-butyl-2-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]acetamide has a molecular weight of 280.25 g/mol, XLogP of 0.52, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-2-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]acetamide is sourced from PubChem (CID 90542333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).