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

C13H8F3N5O2 — CID 167749578

IUPAC3-[5-[2-methyl-5-(trifluoromethyl)-3-pyridinyl]-1,2,4-oxadiazol-3-yl]-1H-pyridazin-6-one
SMILESCc1ncc(C(F)(F)F)cc1-c1nc(-c2ccc(=O)[nH]n2)no1
InChIInChI=1S/C13H8F3N5O2/c1-6-8(4-7(5-17-6)13(14,15)16)12-18-11(21-23-12)9-2-3-10(22)20-19-9/h2-5H,1H3,(H,20,22)
InChIKeyYHUPJDDFIMQSCG-UHFFFAOYSA-N
MW323.23 g/mol
LogP2.21
Rot. Bonds2

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

3-[5-[2-methyl-5-(trifluoromethyl)-3-pyridinyl]-1,2,4-oxadiazol-3-yl]-1H-pyridazin-6-one (PubChem CID 167749578) has the molecular formula C13H8F3N5O2 and a molecular weight of 323.23 g/mol. Its IUPAC name is 3-[5-[2-methyl-5-(trifluoromethyl)-3-pyridinyl]-1,2,4-oxadiazol-3-yl]-1H-pyridazin-6-one.

Molecular Properties

Compound Name3-[5-[2-methyl-5-(trifluoromethyl)-3-pyridinyl]-1,2,4-oxadiazol-3-yl]-1H-pyridazin-6-one
PubChem CID167749578
Molecular FormulaC13H8F3N5O2
Molecular Weight323.23 g/mol
Exact Mass323.06
IUPAC Name3-[5-[2-methyl-5-(trifluoromethyl)-3-pyridinyl]-1,2,4-oxadiazol-3-yl]-1H-pyridazin-6-one
SMILESCc1ncc(C(F)(F)F)cc1-c1nc(-c2ccc(=O)[nH]n2)no1
InChIInChI=1S/C13H8F3N5O2/c1-6-8(4-7(5-17-6)13(14,15)16)12-18-11(21-23-12)9-2-3-10(22)20-19-9/h2-5H,1H3,(H,20,22)
InChIKeyYHUPJDDFIMQSCG-UHFFFAOYSA-N
XLogP2.21
TPSA97.56 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.23
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[5-[2-methyl-5-(trifluoromethyl)-3-pyridinyl]-1,2,4-oxadiazol-3-yl]-1H-pyridazin-6-one?
The IUPAC name of 3-[5-[2-methyl-5-(trifluoromethyl)-3-pyridinyl]-1,2,4-oxadiazol-3-yl]-1H-pyridazin-6-one (CID 167749578) is 3-[5-[2-methyl-5-(trifluoromethyl)-3-pyridinyl]-1,2,4-oxadiazol-3-yl]-1H-pyridazin-6-one.
What is the SMILES notation for 3-[5-[2-methyl-5-(trifluoromethyl)-3-pyridinyl]-1,2,4-oxadiazol-3-yl]-1H-pyridazin-6-one?
The canonical SMILES for 3-[5-[2-methyl-5-(trifluoromethyl)-3-pyridinyl]-1,2,4-oxadiazol-3-yl]-1H-pyridazin-6-one is Cc1ncc(C(F)(F)F)cc1-c1nc(-c2ccc(=O)[nH]n2)no1.
What is the InChIKey of 3-[5-[2-methyl-5-(trifluoromethyl)-3-pyridinyl]-1,2,4-oxadiazol-3-yl]-1H-pyridazin-6-one?
The InChIKey is YHUPJDDFIMQSCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8F3N5O2/c1-6-8(4-7(5-17-6)13(14,15)16)12-18-11(21-23-12)9-2-3-10(22)20-19-9/h2-5H,1H3,(H,20,22).
What are the key properties of 3-[5-[2-methyl-5-(trifluoromethyl)-3-pyridinyl]-1,2,4-oxadiazol-3-yl]-1H-pyridazin-6-one?
3-[5-[2-methyl-5-(trifluoromethyl)-3-pyridinyl]-1,2,4-oxadiazol-3-yl]-1H-pyridazin-6-one has a molecular weight of 323.23 g/mol, XLogP of 2.21, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[2-methyl-5-(trifluoromethyl)-3-pyridinyl]-1,2,4-oxadiazol-3-yl]-1H-pyridazin-6-one is sourced from PubChem (CID 167749578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).