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

C13H15Br2N5S — CID 102793478

IUPAC1-[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
SMILESBrc1cc(-c2nc(N3CCCC4CNCC43)n[nH]2)sc1Br
InChIInChI=1S/C13H15Br2N5S/c14-8-4-10(21-11(8)15)12-17-13(19-18-12)20-3-1-2-7-5-16-6-9(7)20/h4,7,9,16H,1-3,5-6H2,(H,17,18,19)
InChIKeyOLQHZRLXNGELKG-UHFFFAOYSA-N
MW433.17 g/mol
LogP3.25
Rot. Bonds2

About 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

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 (PubChem CID 102793478) has the molecular formula C13H15Br2N5S and a molecular weight of 433.17 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[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
PubChem CID102793478
Molecular FormulaC13H15Br2N5S
Molecular Weight433.17 g/mol
Exact Mass430.94
IUPAC Name1-[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
SMILESBrc1cc(-c2nc(N3CCCC4CNCC43)n[nH]2)sc1Br
InChIInChI=1S/C13H15Br2N5S/c14-8-4-10(21-11(8)15)12-17-13(19-18-12)20-3-1-2-7-5-16-6-9(7)20/h4,7,9,16H,1-3,5-6H2,(H,17,18,19)
InChIKeyOLQHZRLXNGELKG-UHFFFAOYSA-N
XLogP3.25
TPSA56.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.17
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

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Related Compounds

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-(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-(4,5-dibromothiophen-2-yl)-1H-1,2,4-triazol-3-yl]piperidin-3-amine
CID 102794364
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
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-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-(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-(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-(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-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-(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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Brc1cc(-c2nc(N3CCCC4CNCC43)n[nH]2)sc1Br.
What is the InChIKey of 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?
The InChIKey is OLQHZRLXNGELKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15Br2N5S/c14-8-4-10(21-11(8)15)12-17-13(19-18-12)20-3-1-2-7-5-16-6-9(7)20/h4,7,9,16H,1-3,5-6H2,(H,17,18,19).
What are the key properties of 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?
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 has a molecular weight of 433.17 g/mol, XLogP of 3.25, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 102793478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).