3-amino-N-methyl-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-1H-1,2,4-triazole-5-carboxamide

C8H11F3N6O2 — CID 62793338

IUPAC3-amino-N-methyl-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-1H-1,2,4-triazole-5-carboxamide
SMILESCN(CC(=O)NCC(F)(F)F)C(=O)c1nc(N)n[nH]1
InChIInChI=1S/C8H11F3N6O2/c1-17(2-4(18)13-3-8(9,10)11)6(19)5-14-7(12)16-15-5/h2-3H2,1H3,(H,13,18)(H3,12,14,15,16)
InChIKeyPLGAWLKRIBIREA-UHFFFAOYSA-N
MW280.21 g/mol
LogP-0.86
Rot. Bonds4

About 3-amino-N-methyl-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-1H-1,2,4-triazole-5-carboxamide

3-amino-N-methyl-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-1H-1,2,4-triazole-5-carboxamide (PubChem CID 62793338) has the molecular formula C8H11F3N6O2 and a molecular weight of 280.21 g/mol. Its IUPAC name is 3-amino-N-methyl-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-1H-1,2,4-triazole-5-carboxamide.

Molecular Properties

Compound Name3-amino-N-methyl-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-1H-1,2,4-triazole-5-carboxamide
PubChem CID62793338
Molecular FormulaC8H11F3N6O2
Molecular Weight280.21 g/mol
Exact Mass280.09
IUPAC Name3-amino-N-methyl-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-1H-1,2,4-triazole-5-carboxamide
SMILESCN(CC(=O)NCC(F)(F)F)C(=O)c1nc(N)n[nH]1
InChIInChI=1S/C8H11F3N6O2/c1-17(2-4(18)13-3-8(9,10)11)6(19)5-14-7(12)16-15-5/h2-3H2,1H3,(H,13,18)(H3,12,14,15,16)
InChIKeyPLGAWLKRIBIREA-UHFFFAOYSA-N
XLogP-0.86
TPSA117.00 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.21
LogP ≤ 5-0.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-amino-N-methyl-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-1H-1,2,4-triazole-5-carboxamide?
The IUPAC name of 3-amino-N-methyl-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-1H-1,2,4-triazole-5-carboxamide (CID 62793338) is 3-amino-N-methyl-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-1H-1,2,4-triazole-5-carboxamide.
What is the SMILES notation for 3-amino-N-methyl-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-1H-1,2,4-triazole-5-carboxamide?
The canonical SMILES for 3-amino-N-methyl-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-1H-1,2,4-triazole-5-carboxamide is CN(CC(=O)NCC(F)(F)F)C(=O)c1nc(N)n[nH]1.
What is the InChIKey of 3-amino-N-methyl-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-1H-1,2,4-triazole-5-carboxamide?
The InChIKey is PLGAWLKRIBIREA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11F3N6O2/c1-17(2-4(18)13-3-8(9,10)11)6(19)5-14-7(12)16-15-5/h2-3H2,1H3,(H,13,18)(H3,12,14,15,16).
What are the key properties of 3-amino-N-methyl-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-1H-1,2,4-triazole-5-carboxamide?
3-amino-N-methyl-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-1H-1,2,4-triazole-5-carboxamide has a molecular weight of 280.21 g/mol, XLogP of -0.86, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-methyl-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-1H-1,2,4-triazole-5-carboxamide is sourced from PubChem (CID 62793338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).