2-[[(4aS,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]methyl]-6-(1,2,4-triazol-1-yl)pyridazin-3-one

C15H20N6O2 — CID 95578526

IUPAC2-[[(4aS,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]methyl]-6-(1,2,4-triazol-1-yl)pyridazin-3-one
SMILESO=c1ccc(-n2cncn2)nn1CN1CCO[C@H]2CCCC[C@@H]21
InChIInChI=1S/C15H20N6O2/c22-15-6-5-14(20-10-16-9-17-20)18-21(15)11-19-7-8-23-13-4-2-1-3-12(13)19/h5-6,9-10,12-13H,1-4,7-8,11H2/t12-,13-/m0/s1
InChIKeyUJYKBDURWXERMH-STQMWFEESA-N
MW316.36 g/mol
LogP0.42
Rot. Bonds3

About 2-[[(4aS,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]methyl]-6-(1,2,4-triazol-1-yl)pyridazin-3-one

2-[[(4aS,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]methyl]-6-(1,2,4-triazol-1-yl)pyridazin-3-one (PubChem CID 95578526) has the molecular formula C15H20N6O2 and a molecular weight of 316.36 g/mol. Its IUPAC name is 2-[[(4aS,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]methyl]-6-(1,2,4-triazol-1-yl)pyridazin-3-one.

Molecular Properties

Compound Name2-[[(4aS,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]methyl]-6-(1,2,4-triazol-1-yl)pyridazin-3-one
PubChem CID95578526
Molecular FormulaC15H20N6O2
Molecular Weight316.36 g/mol
Exact Mass316.16
IUPAC Name2-[[(4aS,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]methyl]-6-(1,2,4-triazol-1-yl)pyridazin-3-one
SMILESO=c1ccc(-n2cncn2)nn1CN1CCO[C@H]2CCCC[C@@H]21
InChIInChI=1S/C15H20N6O2/c22-15-6-5-14(20-10-16-9-17-20)18-21(15)11-19-7-8-23-13-4-2-1-3-12(13)19/h5-6,9-10,12-13H,1-4,7-8,11H2/t12-,13-/m0/s1
InChIKeyUJYKBDURWXERMH-STQMWFEESA-N
XLogP0.42
TPSA78.07 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.36
LogP ≤ 50.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 2-[[(4aS,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]methyl]-6-(1,2,4-triazol-1-yl)pyridazin-3-one with MolForge

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Related Compounds

N-(oxolan-2-ylmethyl)-4-[[6-oxo-3-(1,2,4-triazol-1-yl)pyridazin-1-yl]methyl]piperidine-1-carboxamide
CID 126863153
2-[[1-[(5-methyl-1,2-oxazol-3-yl)methyl]piperidin-4-yl]methyl]-6-(1,2,4-triazol-1-yl)pyridazin-3-one
CID 126863300
(4aS,8aR)-N-[6-(1,2,4-triazol-1-yl)-3-pyridinyl]-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-carboxamide
CID 95126743
2-[[1-[(1-hydroxycyclobutyl)methyl]piperidin-4-yl]methyl]-6-(1,2,4-triazol-1-yl)pyridazin-3-one
CID 126863349
2-cyclopentylsulfanyl-N-[2-[6-oxo-3-(1,2,4-triazol-1-yl)pyridazin-1-yl]ethyl]acetamide
CID 71805232
2-[[1-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]piperidin-4-yl]methyl]-6-(1,2,4-triazol-1-yl)pyridazin-3-one
CID 126863276
(4aR,8aR)-4-benzyl-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine
CID 86634407
2-[(1-furo[2,3-d]pyridazin-7-ylpiperidin-4-yl)methyl]-6-(1,2,4-triazol-1-yl)pyridazin-3-one
CID 126863319
2-[[1-[(2-methyl-5,6-dihydro-4H-cyclopenta[c]pyrazol-3-yl)methyl]piperidin-4-yl]methyl]-6-(1,2,4-triazol-1-yl)pyridazin-3-one
CID 126863375
(4aR,8aS)-4-[2-(2-ethylpyrazol-3-yl)ethyl]-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine
CID 124731473
5-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-ylmethyl)-1,3-thiazol-2-amine
CID 79772048
2-[[1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidin-4-yl]methyl]-6-(1,2,4-triazol-1-yl)pyridazin-3-one
CID 126863224

Frequently Asked Questions

What is the IUPAC name of 2-[[(4aS,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]methyl]-6-(1,2,4-triazol-1-yl)pyridazin-3-one?
The IUPAC name of 2-[[(4aS,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]methyl]-6-(1,2,4-triazol-1-yl)pyridazin-3-one (CID 95578526) is 2-[[(4aS,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]methyl]-6-(1,2,4-triazol-1-yl)pyridazin-3-one.
What is the SMILES notation for 2-[[(4aS,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]methyl]-6-(1,2,4-triazol-1-yl)pyridazin-3-one?
The canonical SMILES for 2-[[(4aS,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]methyl]-6-(1,2,4-triazol-1-yl)pyridazin-3-one is O=c1ccc(-n2cncn2)nn1CN1CCO[C@H]2CCCC[C@@H]21.
What is the InChIKey of 2-[[(4aS,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]methyl]-6-(1,2,4-triazol-1-yl)pyridazin-3-one?
The InChIKey is UJYKBDURWXERMH-STQMWFEESA-N. The full InChI is InChI=1S/C15H20N6O2/c22-15-6-5-14(20-10-16-9-17-20)18-21(15)11-19-7-8-23-13-4-2-1-3-12(13)19/h5-6,9-10,12-13H,1-4,7-8,11H2/t12-,13-/m0/s1.
What are the key properties of 2-[[(4aS,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]methyl]-6-(1,2,4-triazol-1-yl)pyridazin-3-one?
2-[[(4aS,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]methyl]-6-(1,2,4-triazol-1-yl)pyridazin-3-one has a molecular weight of 316.36 g/mol, XLogP of 0.42, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(4aS,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]methyl]-6-(1,2,4-triazol-1-yl)pyridazin-3-one is sourced from PubChem (CID 95578526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).