1-(5-pyridazin-4-yl-1H-1,2,4-triazol-3-yl)-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine

C13H17N7 — CID 102793454

IUPAC1-(5-pyridazin-4-yl-1H-1,2,4-triazol-3-yl)-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine
SMILESc1cc(-c2nc(N3CCCC4CNCC43)n[nH]2)cnn1
InChIInChI=1S/C13H17N7/c1-2-9-6-14-8-11(9)20(5-1)13-17-12(18-19-13)10-3-4-15-16-7-10/h3-4,7,9,11,14H,1-2,5-6,8H2,(H,17,18,19)
InChIKeyYRHZAPLCQXWPAT-UHFFFAOYSA-N
MW271.33 g/mol
LogP0.45
Rot. Bonds2

About 1-(5-pyridazin-4-yl-1H-1,2,4-triazol-3-yl)-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine

1-(5-pyridazin-4-yl-1H-1,2,4-triazol-3-yl)-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine (PubChem CID 102793454) has the molecular formula C13H17N7 and a molecular weight of 271.33 g/mol. Its IUPAC name is 1-(5-pyridazin-4-yl-1H-1,2,4-triazol-3-yl)-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine.

Molecular Properties

Compound Name1-(5-pyridazin-4-yl-1H-1,2,4-triazol-3-yl)-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine
PubChem CID102793454
Molecular FormulaC13H17N7
Molecular Weight271.33 g/mol
Exact Mass271.15
IUPAC Name1-(5-pyridazin-4-yl-1H-1,2,4-triazol-3-yl)-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine
SMILESc1cc(-c2nc(N3CCCC4CNCC43)n[nH]2)cnn1
InChIInChI=1S/C13H17N7/c1-2-9-6-14-8-11(9)20(5-1)13-17-12(18-19-13)10-3-4-15-16-7-10/h3-4,7,9,11,14H,1-2,5-6,8H2,(H,17,18,19)
InChIKeyYRHZAPLCQXWPAT-UHFFFAOYSA-N
XLogP0.45
TPSA82.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.33
LogP ≤ 50.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 1-(5-pyridazin-4-yl-1H-1,2,4-triazol-3-yl)-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine with MolForge

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Related Compounds

1-[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 102793376
1-[5-(1H-pyrazol-4-yl)-1H-1,2,4-triazol-3-yl]-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 136758256
1-[5-(5-chlorofuran-2-yl)-1H-1,2,4-triazol-3-yl]-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 106683930
3-[3-(2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-yl)-1H-1,2,4-triazol-5-yl]-1H-pyridin-4-one
CID 136812250
1-[5-(2-bromofuran-3-yl)-1H-1,2,4-triazol-3-yl]-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 106851439
1-[5-(1,5-dimethylpyrazol-4-yl)-1H-1,2,4-triazol-3-yl]-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 102793532
1-[5-(4,5-dibromothiophen-2-yl)-1H-1,2,4-triazol-3-yl]-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 102793478
1-[5-(3-bicyclo[3.1.0]hexanyl)-1H-1,2,4-triazol-3-yl]-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 102793495
1-[5-(3-methylbutyl)-1H-1,2,4-triazol-3-yl]-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 102793429
1-(5-pyridazin-4-yl-1H-1,2,4-triazol-3-yl)-1,4-diazepane
CID 102797043
1-[5-(1-methoxyethyl)-1H-1,2,4-triazol-3-yl]-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 102793480
1-(5-fluoropyrimidin-2-yl)-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 103198233

Frequently Asked Questions

What is the IUPAC name of 1-(5-pyridazin-4-yl-1H-1,2,4-triazol-3-yl)-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine?
The IUPAC name of 1-(5-pyridazin-4-yl-1H-1,2,4-triazol-3-yl)-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine (CID 102793454) is 1-(5-pyridazin-4-yl-1H-1,2,4-triazol-3-yl)-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine.
What is the SMILES notation for 1-(5-pyridazin-4-yl-1H-1,2,4-triazol-3-yl)-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine?
The canonical SMILES for 1-(5-pyridazin-4-yl-1H-1,2,4-triazol-3-yl)-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine is c1cc(-c2nc(N3CCCC4CNCC43)n[nH]2)cnn1.
What is the InChIKey of 1-(5-pyridazin-4-yl-1H-1,2,4-triazol-3-yl)-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine?
The InChIKey is YRHZAPLCQXWPAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N7/c1-2-9-6-14-8-11(9)20(5-1)13-17-12(18-19-13)10-3-4-15-16-7-10/h3-4,7,9,11,14H,1-2,5-6,8H2,(H,17,18,19).
What are the key properties of 1-(5-pyridazin-4-yl-1H-1,2,4-triazol-3-yl)-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine?
1-(5-pyridazin-4-yl-1H-1,2,4-triazol-3-yl)-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine has a molecular weight of 271.33 g/mol, XLogP of 0.45, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-pyridazin-4-yl-1H-1,2,4-triazol-3-yl)-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine is sourced from PubChem (CID 102793454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).