3-[3-(2,2,2-trifluoroethylamino)-1H-1,2,4-triazol-5-yl]-1H-pyridazin-6-one

C8H7F3N6O — CID 167902468

IUPAC3-[3-(2,2,2-trifluoroethylamino)-1H-1,2,4-triazol-5-yl]-1H-pyridazin-6-one
SMILESO=c1ccc(-c2nc(NCC(F)(F)F)n[nH]2)n[nH]1
InChIInChI=1S/C8H7F3N6O/c9-8(10,11)3-12-7-13-6(16-17-7)4-1-2-5(18)15-14-4/h1-2H,3H2,(H,15,18)(H2,12,13,16,17)
InChIKeyBENCPXWPCAAMSI-UHFFFAOYSA-N
MW260.18 g/mol
LogP0.53
Rot. Bonds3

About 3-[3-(2,2,2-trifluoroethylamino)-1H-1,2,4-triazol-5-yl]-1H-pyridazin-6-one

3-[3-(2,2,2-trifluoroethylamino)-1H-1,2,4-triazol-5-yl]-1H-pyridazin-6-one (PubChem CID 167902468) has the molecular formula C8H7F3N6O and a molecular weight of 260.18 g/mol. Its IUPAC name is 3-[3-(2,2,2-trifluoroethylamino)-1H-1,2,4-triazol-5-yl]-1H-pyridazin-6-one.

Molecular Properties

Compound Name3-[3-(2,2,2-trifluoroethylamino)-1H-1,2,4-triazol-5-yl]-1H-pyridazin-6-one
PubChem CID167902468
Molecular FormulaC8H7F3N6O
Molecular Weight260.18 g/mol
Exact Mass260.06
IUPAC Name3-[3-(2,2,2-trifluoroethylamino)-1H-1,2,4-triazol-5-yl]-1H-pyridazin-6-one
SMILESO=c1ccc(-c2nc(NCC(F)(F)F)n[nH]2)n[nH]1
InChIInChI=1S/C8H7F3N6O/c9-8(10,11)3-12-7-13-6(16-17-7)4-1-2-5(18)15-14-4/h1-2H,3H2,(H,15,18)(H2,12,13,16,17)
InChIKeyBENCPXWPCAAMSI-UHFFFAOYSA-N
XLogP0.53
TPSA99.35 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.18
LogP ≤ 50.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(2,2,2-trifluoroethylamino)-1H-1,2,4-triazol-5-yl]-1H-pyridazin-6-one?
The IUPAC name of 3-[3-(2,2,2-trifluoroethylamino)-1H-1,2,4-triazol-5-yl]-1H-pyridazin-6-one (CID 167902468) is 3-[3-(2,2,2-trifluoroethylamino)-1H-1,2,4-triazol-5-yl]-1H-pyridazin-6-one.
What is the SMILES notation for 3-[3-(2,2,2-trifluoroethylamino)-1H-1,2,4-triazol-5-yl]-1H-pyridazin-6-one?
The canonical SMILES for 3-[3-(2,2,2-trifluoroethylamino)-1H-1,2,4-triazol-5-yl]-1H-pyridazin-6-one is O=c1ccc(-c2nc(NCC(F)(F)F)n[nH]2)n[nH]1.
What is the InChIKey of 3-[3-(2,2,2-trifluoroethylamino)-1H-1,2,4-triazol-5-yl]-1H-pyridazin-6-one?
The InChIKey is BENCPXWPCAAMSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7F3N6O/c9-8(10,11)3-12-7-13-6(16-17-7)4-1-2-5(18)15-14-4/h1-2H,3H2,(H,15,18)(H2,12,13,16,17).
What are the key properties of 3-[3-(2,2,2-trifluoroethylamino)-1H-1,2,4-triazol-5-yl]-1H-pyridazin-6-one?
3-[3-(2,2,2-trifluoroethylamino)-1H-1,2,4-triazol-5-yl]-1H-pyridazin-6-one has a molecular weight of 260.18 g/mol, XLogP of 0.53, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(2,2,2-trifluoroethylamino)-1H-1,2,4-triazol-5-yl]-1H-pyridazin-6-one is sourced from PubChem (CID 167902468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).