5-[3-(2,2-difluoroethylamino)-1H-1,2,4-triazol-5-yl]-1-methylpyridin-2-one

C10H11F2N5O — CID 167934453

IUPAC5-[3-(2,2-difluoroethylamino)-1H-1,2,4-triazol-5-yl]-1-methylpyridin-2-one
SMILESCn1cc(-c2nc(NCC(F)F)n[nH]2)ccc1=O
InChIInChI=1S/C10H11F2N5O/c1-17-5-6(2-3-8(17)18)9-14-10(16-15-9)13-4-7(11)12/h2-3,5,7H,4H2,1H3,(H2,13,14,15,16)
InChIKeyTZEKEHFWMYPGHU-UHFFFAOYSA-N
MW255.23 g/mol
LogP0.85
Rot. Bonds4

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

5-[3-(2,2-difluoroethylamino)-1H-1,2,4-triazol-5-yl]-1-methylpyridin-2-one (PubChem CID 167934453) has the molecular formula C10H11F2N5O and a molecular weight of 255.23 g/mol. Its IUPAC name is 5-[3-(2,2-difluoroethylamino)-1H-1,2,4-triazol-5-yl]-1-methylpyridin-2-one.

Molecular Properties

Compound Name5-[3-(2,2-difluoroethylamino)-1H-1,2,4-triazol-5-yl]-1-methylpyridin-2-one
PubChem CID167934453
Molecular FormulaC10H11F2N5O
Molecular Weight255.23 g/mol
Exact Mass255.09
IUPAC Name5-[3-(2,2-difluoroethylamino)-1H-1,2,4-triazol-5-yl]-1-methylpyridin-2-one
SMILESCn1cc(-c2nc(NCC(F)F)n[nH]2)ccc1=O
InChIInChI=1S/C10H11F2N5O/c1-17-5-6(2-3-8(17)18)9-14-10(16-15-9)13-4-7(11)12/h2-3,5,7H,4H2,1H3,(H2,13,14,15,16)
InChIKeyTZEKEHFWMYPGHU-UHFFFAOYSA-N
XLogP0.85
TPSA75.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.23
LogP ≤ 50.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[3-(2,2-difluoroethylamino)-1H-1,2,4-triazol-5-yl]-1-methylpyridin-2-one?
The IUPAC name of 5-[3-(2,2-difluoroethylamino)-1H-1,2,4-triazol-5-yl]-1-methylpyridin-2-one (CID 167934453) is 5-[3-(2,2-difluoroethylamino)-1H-1,2,4-triazol-5-yl]-1-methylpyridin-2-one.
What is the SMILES notation for 5-[3-(2,2-difluoroethylamino)-1H-1,2,4-triazol-5-yl]-1-methylpyridin-2-one?
The canonical SMILES for 5-[3-(2,2-difluoroethylamino)-1H-1,2,4-triazol-5-yl]-1-methylpyridin-2-one is Cn1cc(-c2nc(NCC(F)F)n[nH]2)ccc1=O.
What is the InChIKey of 5-[3-(2,2-difluoroethylamino)-1H-1,2,4-triazol-5-yl]-1-methylpyridin-2-one?
The InChIKey is TZEKEHFWMYPGHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11F2N5O/c1-17-5-6(2-3-8(17)18)9-14-10(16-15-9)13-4-7(11)12/h2-3,5,7H,4H2,1H3,(H2,13,14,15,16).
What are the key properties of 5-[3-(2,2-difluoroethylamino)-1H-1,2,4-triazol-5-yl]-1-methylpyridin-2-one?
5-[3-(2,2-difluoroethylamino)-1H-1,2,4-triazol-5-yl]-1-methylpyridin-2-one has a molecular weight of 255.23 g/mol, XLogP of 0.85, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(2,2-difluoroethylamino)-1H-1,2,4-triazol-5-yl]-1-methylpyridin-2-one is sourced from PubChem (CID 167934453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).