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

C10H10F3N5O — CID 154739372

IUPAC2-[(3-ethyl-1H-1,2,4-triazol-5-yl)methyl]-6-(trifluoromethyl)pyridazin-3-one
SMILESCCc1n[nH]c(Cn2nc(C(F)(F)F)ccc2=O)n1
InChIInChI=1S/C10H10F3N5O/c1-2-7-14-8(16-15-7)5-18-9(19)4-3-6(17-18)10(11,12)13/h3-4H,2,5H2,1H3,(H,14,15,16)
InChIKeyWXKXDPSFAFNACM-UHFFFAOYSA-N
MW273.22 g/mol
LogP0.99
Rot. Bonds3

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

2-[(3-ethyl-1H-1,2,4-triazol-5-yl)methyl]-6-(trifluoromethyl)pyridazin-3-one (PubChem CID 154739372) has the molecular formula C10H10F3N5O and a molecular weight of 273.22 g/mol. Its IUPAC name is 2-[(3-ethyl-1H-1,2,4-triazol-5-yl)methyl]-6-(trifluoromethyl)pyridazin-3-one.

Molecular Properties

Compound Name2-[(3-ethyl-1H-1,2,4-triazol-5-yl)methyl]-6-(trifluoromethyl)pyridazin-3-one
PubChem CID154739372
Molecular FormulaC10H10F3N5O
Molecular Weight273.22 g/mol
Exact Mass273.08
IUPAC Name2-[(3-ethyl-1H-1,2,4-triazol-5-yl)methyl]-6-(trifluoromethyl)pyridazin-3-one
SMILESCCc1n[nH]c(Cn2nc(C(F)(F)F)ccc2=O)n1
InChIInChI=1S/C10H10F3N5O/c1-2-7-14-8(16-15-7)5-18-9(19)4-3-6(17-18)10(11,12)13/h3-4H,2,5H2,1H3,(H,14,15,16)
InChIKeyWXKXDPSFAFNACM-UHFFFAOYSA-N
XLogP0.99
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.22
LogP ≤ 50.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-ethyl-1H-1,2,4-triazol-5-yl)methyl]-6-(trifluoromethyl)pyridazin-3-one?
The IUPAC name of 2-[(3-ethyl-1H-1,2,4-triazol-5-yl)methyl]-6-(trifluoromethyl)pyridazin-3-one (CID 154739372) is 2-[(3-ethyl-1H-1,2,4-triazol-5-yl)methyl]-6-(trifluoromethyl)pyridazin-3-one.
What is the SMILES notation for 2-[(3-ethyl-1H-1,2,4-triazol-5-yl)methyl]-6-(trifluoromethyl)pyridazin-3-one?
The canonical SMILES for 2-[(3-ethyl-1H-1,2,4-triazol-5-yl)methyl]-6-(trifluoromethyl)pyridazin-3-one is CCc1n[nH]c(Cn2nc(C(F)(F)F)ccc2=O)n1.
What is the InChIKey of 2-[(3-ethyl-1H-1,2,4-triazol-5-yl)methyl]-6-(trifluoromethyl)pyridazin-3-one?
The InChIKey is WXKXDPSFAFNACM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10F3N5O/c1-2-7-14-8(16-15-7)5-18-9(19)4-3-6(17-18)10(11,12)13/h3-4H,2,5H2,1H3,(H,14,15,16).
What are the key properties of 2-[(3-ethyl-1H-1,2,4-triazol-5-yl)methyl]-6-(trifluoromethyl)pyridazin-3-one?
2-[(3-ethyl-1H-1,2,4-triazol-5-yl)methyl]-6-(trifluoromethyl)pyridazin-3-one has a molecular weight of 273.22 g/mol, XLogP of 0.99, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-ethyl-1H-1,2,4-triazol-5-yl)methyl]-6-(trifluoromethyl)pyridazin-3-one is sourced from PubChem (CID 154739372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).