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

C12H13F3N6O — CID 133418914

IUPAC2-(5-methyl-1H-1,2,4-triazol-3-yl)-4-[6-(trifluoromethyl)pyridazin-3-yl]morpholine
SMILESCc1nc(C2CN(c3ccc(C(F)(F)F)nn3)CCO2)n[nH]1
InChIInChI=1S/C12H13F3N6O/c1-7-16-11(20-17-7)8-6-21(4-5-22-8)10-3-2-9(18-19-10)12(13,14)15/h2-3,8H,4-6H2,1H3,(H,16,17,20)
InChIKeyUBFJWYUJXULKGI-UHFFFAOYSA-N
MW314.27 g/mol
LogP1.50
Rot. Bonds2

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

2-(5-methyl-1H-1,2,4-triazol-3-yl)-4-[6-(trifluoromethyl)pyridazin-3-yl]morpholine (PubChem CID 133418914) has the molecular formula C12H13F3N6O and a molecular weight of 314.27 g/mol. Its IUPAC name is 2-(5-methyl-1H-1,2,4-triazol-3-yl)-4-[6-(trifluoromethyl)pyridazin-3-yl]morpholine.

Molecular Properties

Compound Name2-(5-methyl-1H-1,2,4-triazol-3-yl)-4-[6-(trifluoromethyl)pyridazin-3-yl]morpholine
PubChem CID133418914
Molecular FormulaC12H13F3N6O
Molecular Weight314.27 g/mol
Exact Mass314.11
IUPAC Name2-(5-methyl-1H-1,2,4-triazol-3-yl)-4-[6-(trifluoromethyl)pyridazin-3-yl]morpholine
SMILESCc1nc(C2CN(c3ccc(C(F)(F)F)nn3)CCO2)n[nH]1
InChIInChI=1S/C12H13F3N6O/c1-7-16-11(20-17-7)8-6-21(4-5-22-8)10-3-2-9(18-19-10)12(13,14)15/h2-3,8H,4-6H2,1H3,(H,16,17,20)
InChIKeyUBFJWYUJXULKGI-UHFFFAOYSA-N
XLogP1.50
TPSA79.82 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.27
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(5-methyl-1H-1,2,4-triazol-3-yl)-4-[6-(trifluoromethyl)pyridazin-3-yl]morpholine?
The IUPAC name of 2-(5-methyl-1H-1,2,4-triazol-3-yl)-4-[6-(trifluoromethyl)pyridazin-3-yl]morpholine (CID 133418914) is 2-(5-methyl-1H-1,2,4-triazol-3-yl)-4-[6-(trifluoromethyl)pyridazin-3-yl]morpholine.
What is the SMILES notation for 2-(5-methyl-1H-1,2,4-triazol-3-yl)-4-[6-(trifluoromethyl)pyridazin-3-yl]morpholine?
The canonical SMILES for 2-(5-methyl-1H-1,2,4-triazol-3-yl)-4-[6-(trifluoromethyl)pyridazin-3-yl]morpholine is Cc1nc(C2CN(c3ccc(C(F)(F)F)nn3)CCO2)n[nH]1.
What is the InChIKey of 2-(5-methyl-1H-1,2,4-triazol-3-yl)-4-[6-(trifluoromethyl)pyridazin-3-yl]morpholine?
The InChIKey is UBFJWYUJXULKGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F3N6O/c1-7-16-11(20-17-7)8-6-21(4-5-22-8)10-3-2-9(18-19-10)12(13,14)15/h2-3,8H,4-6H2,1H3,(H,16,17,20).
What are the key properties of 2-(5-methyl-1H-1,2,4-triazol-3-yl)-4-[6-(trifluoromethyl)pyridazin-3-yl]morpholine?
2-(5-methyl-1H-1,2,4-triazol-3-yl)-4-[6-(trifluoromethyl)pyridazin-3-yl]morpholine has a molecular weight of 314.27 g/mol, XLogP of 1.50, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-methyl-1H-1,2,4-triazol-3-yl)-4-[6-(trifluoromethyl)pyridazin-3-yl]morpholine is sourced from PubChem (CID 133418914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).