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

C13H16ClN5O — CID 106683930

IUPAC1-[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
SMILESClc1ccc(-c2nc(N3CCCC4CNCC43)n[nH]2)o1
InChIInChI=1S/C13H16ClN5O/c14-11-4-3-10(20-11)12-16-13(18-17-12)19-5-1-2-8-6-15-7-9(8)19/h3-4,8-9,15H,1-2,5-7H2,(H,16,17,18)
InChIKeyVYCXUJMJSJKAPE-UHFFFAOYSA-N
MW293.76 g/mol
LogP1.91
Rot. Bonds2

About 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

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 (PubChem CID 106683930) has the molecular formula C13H16ClN5O and a molecular weight of 293.76 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[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
PubChem CID106683930
Molecular FormulaC13H16ClN5O
Molecular Weight293.76 g/mol
Exact Mass293.10
IUPAC Name1-[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
SMILESClc1ccc(-c2nc(N3CCCC4CNCC43)n[nH]2)o1
InChIInChI=1S/C13H16ClN5O/c14-11-4-3-10(20-11)12-16-13(18-17-12)19-5-1-2-8-6-15-7-9(8)19/h3-4,8-9,15H,1-2,5-7H2,(H,16,17,18)
InChIKeyVYCXUJMJSJKAPE-UHFFFAOYSA-N
XLogP1.91
TPSA69.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.76
LogP ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 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 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-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
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-(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-(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-(5-chlorofuran-2-yl)-1H-1,2,4-triazol-3-yl]piperazine
CID 106683927
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-(1-methoxyethyl)-1H-1,2,4-triazol-3-yl]-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 102793480
N-[[1-[5-(5-chlorofuran-2-yl)-1H-1,2,4-triazol-3-yl]piperidin-4-yl]methyl]ethanamine
CID 106683946
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Clc1ccc(-c2nc(N3CCCC4CNCC43)n[nH]2)o1.
What is the InChIKey of 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?
The InChIKey is VYCXUJMJSJKAPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClN5O/c14-11-4-3-10(20-11)12-16-13(18-17-12)19-5-1-2-8-6-15-7-9(8)19/h3-4,8-9,15H,1-2,5-7H2,(H,16,17,18).
What are the key properties of 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?
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 has a molecular weight of 293.76 g/mol, XLogP of 1.91, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 106683930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).