2-(3-amino-1,2,4-triazol-1-yl)-N-methyl-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]acetamide

C9H13F3N6O2 — CID 61110787

IUPAC2-(3-amino-1,2,4-triazol-1-yl)-N-methyl-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]acetamide
SMILESCN(CC(=O)NCC(F)(F)F)C(=O)Cn1cnc(N)n1
InChIInChI=1S/C9H13F3N6O2/c1-17(2-6(19)14-4-9(10,11)12)7(20)3-18-5-15-8(13)16-18/h5H,2-4H2,1H3,(H2,13,16)(H,14,19)
InChIKeyLGEKUMRPBWHYGZ-UHFFFAOYSA-N
MW294.24 g/mol
LogP-1.00
Rot. Bonds5

About 2-(3-amino-1,2,4-triazol-1-yl)-N-methyl-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]acetamide

2-(3-amino-1,2,4-triazol-1-yl)-N-methyl-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]acetamide (PubChem CID 61110787) has the molecular formula C9H13F3N6O2 and a molecular weight of 294.24 g/mol. Its IUPAC name is 2-(3-amino-1,2,4-triazol-1-yl)-N-methyl-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]acetamide.

Molecular Properties

Compound Name2-(3-amino-1,2,4-triazol-1-yl)-N-methyl-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]acetamide
PubChem CID61110787
Molecular FormulaC9H13F3N6O2
Molecular Weight294.24 g/mol
Exact Mass294.11
IUPAC Name2-(3-amino-1,2,4-triazol-1-yl)-N-methyl-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]acetamide
SMILESCN(CC(=O)NCC(F)(F)F)C(=O)Cn1cnc(N)n1
InChIInChI=1S/C9H13F3N6O2/c1-17(2-6(19)14-4-9(10,11)12)7(20)3-18-5-15-8(13)16-18/h5H,2-4H2,1H3,(H2,13,16)(H,14,19)
InChIKeyLGEKUMRPBWHYGZ-UHFFFAOYSA-N
XLogP-1.00
TPSA106.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.24
LogP ≤ 5-1.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(3-amino-1,2,4-triazol-1-yl)-N-methyl-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]acetamide?
The IUPAC name of 2-(3-amino-1,2,4-triazol-1-yl)-N-methyl-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]acetamide (CID 61110787) is 2-(3-amino-1,2,4-triazol-1-yl)-N-methyl-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]acetamide.
What is the SMILES notation for 2-(3-amino-1,2,4-triazol-1-yl)-N-methyl-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]acetamide?
The canonical SMILES for 2-(3-amino-1,2,4-triazol-1-yl)-N-methyl-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]acetamide is CN(CC(=O)NCC(F)(F)F)C(=O)Cn1cnc(N)n1.
What is the InChIKey of 2-(3-amino-1,2,4-triazol-1-yl)-N-methyl-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]acetamide?
The InChIKey is LGEKUMRPBWHYGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13F3N6O2/c1-17(2-6(19)14-4-9(10,11)12)7(20)3-18-5-15-8(13)16-18/h5H,2-4H2,1H3,(H2,13,16)(H,14,19).
What are the key properties of 2-(3-amino-1,2,4-triazol-1-yl)-N-methyl-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]acetamide?
2-(3-amino-1,2,4-triazol-1-yl)-N-methyl-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]acetamide has a molecular weight of 294.24 g/mol, XLogP of -1.00, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-amino-1,2,4-triazol-1-yl)-N-methyl-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]acetamide is sourced from PubChem (CID 61110787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).