4-[3-(difluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-1,3,4a,5,6,7,8,8a-octahydroquinoxalin-2-one

C14H16F2N6O — CID 133430043

IUPAC4-[3-(difluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-1,3,4a,5,6,7,8,8a-octahydroquinoxalin-2-one
SMILESO=C1CN(c2ccc3nnc(C(F)F)n3n2)C2CCCCC2N1
InChIInChI=1S/C14H16F2N6O/c15-13(16)14-19-18-10-5-6-11(20-22(10)14)21-7-12(23)17-8-3-1-2-4-9(8)21/h5-6,8-9,13H,1-4,7H2,(H,17,23)
InChIKeyDYTMHUZCZIBDTD-UHFFFAOYSA-N
MW322.32 g/mol
LogP1.31
Rot. Bonds2

About 4-[3-(difluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-1,3,4a,5,6,7,8,8a-octahydroquinoxalin-2-one

4-[3-(difluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-1,3,4a,5,6,7,8,8a-octahydroquinoxalin-2-one (PubChem CID 133430043) has the molecular formula C14H16F2N6O and a molecular weight of 322.32 g/mol. Its IUPAC name is 4-[3-(difluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-1,3,4a,5,6,7,8,8a-octahydroquinoxalin-2-one.

Molecular Properties

Compound Name4-[3-(difluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-1,3,4a,5,6,7,8,8a-octahydroquinoxalin-2-one
PubChem CID133430043
Molecular FormulaC14H16F2N6O
Molecular Weight322.32 g/mol
Exact Mass322.14
IUPAC Name4-[3-(difluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-1,3,4a,5,6,7,8,8a-octahydroquinoxalin-2-one
SMILESO=C1CN(c2ccc3nnc(C(F)F)n3n2)C2CCCCC2N1
InChIInChI=1S/C14H16F2N6O/c15-13(16)14-19-18-10-5-6-11(20-22(10)14)21-7-12(23)17-8-3-1-2-4-9(8)21/h5-6,8-9,13H,1-4,7H2,(H,17,23)
InChIKeyDYTMHUZCZIBDTD-UHFFFAOYSA-N
XLogP1.31
TPSA75.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.32
LogP ≤ 51.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-[3-(difluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-1,3,4a,5,6,7,8,8a-octahydroquinoxalin-2-one with MolForge

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Launch Full Analysis

Related Compounds

4-[3-(3-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-1,3,4a,5,6,7,8,8a-octahydroquinoxalin-2-one
CID 167789984
3-(difluoromethyl)-6-(2,5-dimethylpiperidin-1-yl)-[1,2,4]triazolo[4,3-b]pyridazine
CID 133428251
3-(difluoromethyl)-6-[2-(4-methylphenyl)piperidin-1-yl]-[1,2,4]triazolo[4,3-b]pyridazine
CID 133429069
(4aR,8aR)-4-[5-(trifluoromethyl)-2-pyridinyl]-1,3,4a,5,6,7,8,8a-octahydroquinoxalin-2-one
CID 100689550
3-(difluoromethyl)-6-(3-ethyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-[1,2,4]triazolo[4,3-b]pyridazine
CID 133429089
3-(difluoromethyl)-6-(3,5-dimethylpiperidin-1-yl)-[1,2,4]triazolo[4,3-b]pyridazine
CID 133365890
3-(difluoromethyl)-6-(3-methylpiperidin-1-yl)-[1,2,4]triazolo[4,3-b]pyridazine
CID 133365897
1-[[1-[3-(difluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidin-4-yl]methyl]piperidin-2-one
CID 133427836
4-(2-tert-butylpyrimidin-4-yl)-1,3,4a,5,6,7,8,8a-octahydroquinoxalin-2-one
CID 86769571
4-[3-(difluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-3-(5-methylfuran-2-yl)morpholine
CID 133429124
3-(difluoromethyl)-6-[(2R,4S)-2-methyl-4-thiophen-3-ylpyrrolidin-1-yl]-[1,2,4]triazolo[4,3-b]pyridazine
CID 99849473
4-(6-fluoroquinazolin-4-yl)-1,3,4a,5,6,7,8,8a-octahydroquinoxalin-2-one
CID 133430021

Frequently Asked Questions

What is the IUPAC name of 4-[3-(difluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-1,3,4a,5,6,7,8,8a-octahydroquinoxalin-2-one?
The IUPAC name of 4-[3-(difluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-1,3,4a,5,6,7,8,8a-octahydroquinoxalin-2-one (CID 133430043) is 4-[3-(difluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-1,3,4a,5,6,7,8,8a-octahydroquinoxalin-2-one.
What is the SMILES notation for 4-[3-(difluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-1,3,4a,5,6,7,8,8a-octahydroquinoxalin-2-one?
The canonical SMILES for 4-[3-(difluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-1,3,4a,5,6,7,8,8a-octahydroquinoxalin-2-one is O=C1CN(c2ccc3nnc(C(F)F)n3n2)C2CCCCC2N1.
What is the InChIKey of 4-[3-(difluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-1,3,4a,5,6,7,8,8a-octahydroquinoxalin-2-one?
The InChIKey is DYTMHUZCZIBDTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F2N6O/c15-13(16)14-19-18-10-5-6-11(20-22(10)14)21-7-12(23)17-8-3-1-2-4-9(8)21/h5-6,8-9,13H,1-4,7H2,(H,17,23).
What are the key properties of 4-[3-(difluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-1,3,4a,5,6,7,8,8a-octahydroquinoxalin-2-one?
4-[3-(difluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-1,3,4a,5,6,7,8,8a-octahydroquinoxalin-2-one has a molecular weight of 322.32 g/mol, XLogP of 1.31, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(difluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-1,3,4a,5,6,7,8,8a-octahydroquinoxalin-2-one is sourced from PubChem (CID 133430043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).