4-[3-(2,2,2-trifluoroethylamino)-1H-1,2,4-triazol-5-yl]-1H-pyridin-2-one

C9H8F3N5O — CID 167743960

IUPAC4-[3-(2,2,2-trifluoroethylamino)-1H-1,2,4-triazol-5-yl]-1H-pyridin-2-one
SMILESO=c1cc(-c2nc(NCC(F)(F)F)n[nH]2)cc[nH]1
InChIInChI=1S/C9H8F3N5O/c10-9(11,12)4-14-8-15-7(16-17-8)5-1-2-13-6(18)3-5/h1-3H,4H2,(H,13,18)(H2,14,15,16,17)
InChIKeyDFUDOUJOVZFZBU-UHFFFAOYSA-N
MW259.19 g/mol
LogP1.13
Rot. Bonds3

About 4-[3-(2,2,2-trifluoroethylamino)-1H-1,2,4-triazol-5-yl]-1H-pyridin-2-one

4-[3-(2,2,2-trifluoroethylamino)-1H-1,2,4-triazol-5-yl]-1H-pyridin-2-one (PubChem CID 167743960) has the molecular formula C9H8F3N5O and a molecular weight of 259.19 g/mol. Its IUPAC name is 4-[3-(2,2,2-trifluoroethylamino)-1H-1,2,4-triazol-5-yl]-1H-pyridin-2-one.

Molecular Properties

Compound Name4-[3-(2,2,2-trifluoroethylamino)-1H-1,2,4-triazol-5-yl]-1H-pyridin-2-one
PubChem CID167743960
Molecular FormulaC9H8F3N5O
Molecular Weight259.19 g/mol
Exact Mass259.07
IUPAC Name4-[3-(2,2,2-trifluoroethylamino)-1H-1,2,4-triazol-5-yl]-1H-pyridin-2-one
SMILESO=c1cc(-c2nc(NCC(F)(F)F)n[nH]2)cc[nH]1
InChIInChI=1S/C9H8F3N5O/c10-9(11,12)4-14-8-15-7(16-17-8)5-1-2-13-6(18)3-5/h1-3H,4H2,(H,13,18)(H2,14,15,16,17)
InChIKeyDFUDOUJOVZFZBU-UHFFFAOYSA-N
XLogP1.13
TPSA86.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.19
LogP ≤ 51.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 4-[3-(2,2,2-trifluoroethylamino)-1H-1,2,4-triazol-5-yl]-1H-pyridin-2-one with MolForge

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Related Compounds

2-oxo-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-1H-pyridine-3-carboxamide
CID 36580554
3-(2-oxo-1-pyridinyl)-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]propanamide
CID 87012907
1-methyl-2-oxo-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]pyridine-4-carboxamide
CID 133924657
4-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-1H-pyridin-2-one
CID 167779393
5-[3-(2,2-difluoroethylamino)-1H-1,2,4-triazol-5-yl]-1-methylpyridin-2-one
CID 167934453
5-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-1H-pyridin-2-one
CID 167938220
4-[3-(4,4-difluoropiperidin-1-yl)-1H-1,2,4-triazol-5-yl]-1H-pyridin-2-one
CID 167955856
5-[3-(2,2,2-trifluoroethylamino)-1H-1,2,4-triazol-5-yl]-1H-pyridin-2-one
CID 167986412
4-[5-(Ethylamino)-4-methyl-1,2,4-triazol-3-yl]-1-methylpyridin-2-one
CID 57672186
1-Methyl-4-[4-methyl-5-(methylamino)-1,2,4-triazol-3-yl]pyridin-2-one
CID 57672190
3-(3-amino-1H-1,2,4-triazol-5-yl)-1H-pyridin-2-one
CID 136210766
6-oxo-N-(5-propan-2-yl-1H-1,2,4-triazol-3-yl)-1H-pyridine-3-carboxamide
CID 51107570

Frequently Asked Questions

What is the IUPAC name of 4-[3-(2,2,2-trifluoroethylamino)-1H-1,2,4-triazol-5-yl]-1H-pyridin-2-one?
The IUPAC name of 4-[3-(2,2,2-trifluoroethylamino)-1H-1,2,4-triazol-5-yl]-1H-pyridin-2-one (CID 167743960) is 4-[3-(2,2,2-trifluoroethylamino)-1H-1,2,4-triazol-5-yl]-1H-pyridin-2-one.
What is the SMILES notation for 4-[3-(2,2,2-trifluoroethylamino)-1H-1,2,4-triazol-5-yl]-1H-pyridin-2-one?
The canonical SMILES for 4-[3-(2,2,2-trifluoroethylamino)-1H-1,2,4-triazol-5-yl]-1H-pyridin-2-one is O=c1cc(-c2nc(NCC(F)(F)F)n[nH]2)cc[nH]1.
What is the InChIKey of 4-[3-(2,2,2-trifluoroethylamino)-1H-1,2,4-triazol-5-yl]-1H-pyridin-2-one?
The InChIKey is DFUDOUJOVZFZBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8F3N5O/c10-9(11,12)4-14-8-15-7(16-17-8)5-1-2-13-6(18)3-5/h1-3H,4H2,(H,13,18)(H2,14,15,16,17).
What are the key properties of 4-[3-(2,2,2-trifluoroethylamino)-1H-1,2,4-triazol-5-yl]-1H-pyridin-2-one?
4-[3-(2,2,2-trifluoroethylamino)-1H-1,2,4-triazol-5-yl]-1H-pyridin-2-one has a molecular weight of 259.19 g/mol, XLogP of 1.13, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(2,2,2-trifluoroethylamino)-1H-1,2,4-triazol-5-yl]-1H-pyridin-2-one is sourced from PubChem (CID 167743960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).