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

C8H5F3N4O — CID 167779393

IUPAC4-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-1H-pyridin-2-one
SMILESO=c1cc(-c2n[nH]c(C(F)(F)F)n2)cc[nH]1
InChIInChI=1S/C8H5F3N4O/c9-8(10,11)7-13-6(14-15-7)4-1-2-12-5(16)3-4/h1-3H,(H,12,16)(H,13,14,15)
InChIKeyBYVOHSYNPPGDOK-UHFFFAOYSA-N
MW230.15 g/mol
LogP1.18
Rot. Bonds1

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

4-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-1H-pyridin-2-one (PubChem CID 167779393) has the molecular formula C8H5F3N4O and a molecular weight of 230.15 g/mol. Its IUPAC name is 4-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-1H-pyridin-2-one.

Molecular Properties

Compound Name4-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-1H-pyridin-2-one
PubChem CID167779393
Molecular FormulaC8H5F3N4O
Molecular Weight230.15 g/mol
Exact Mass230.04
IUPAC Name4-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-1H-pyridin-2-one
SMILESO=c1cc(-c2n[nH]c(C(F)(F)F)n2)cc[nH]1
InChIInChI=1S/C8H5F3N4O/c9-8(10,11)7-13-6(14-15-7)4-1-2-12-5(16)3-4/h1-3H,(H,12,16)(H,13,14,15)
InChIKeyBYVOHSYNPPGDOK-UHFFFAOYSA-N
XLogP1.18
TPSA74.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.15
LogP ≤ 51.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-1H-pyridin-2-one?
The IUPAC name of 4-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-1H-pyridin-2-one (CID 167779393) is 4-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-1H-pyridin-2-one.
What is the SMILES notation for 4-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-1H-pyridin-2-one?
The canonical SMILES for 4-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-1H-pyridin-2-one is O=c1cc(-c2n[nH]c(C(F)(F)F)n2)cc[nH]1.
What is the InChIKey of 4-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-1H-pyridin-2-one?
The InChIKey is BYVOHSYNPPGDOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5F3N4O/c9-8(10,11)7-13-6(14-15-7)4-1-2-12-5(16)3-4/h1-3H,(H,12,16)(H,13,14,15).
What are the key properties of 4-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-1H-pyridin-2-one?
4-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-1H-pyridin-2-one has a molecular weight of 230.15 g/mol, XLogP of 1.18, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-1H-pyridin-2-one is sourced from PubChem (CID 167779393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).