5-(5-bromo-2-pyridinyl)-2-[2-(triazol-2-yl)ethyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole

C15H19BrN6 — CID 163352643

IUPAC5-(5-bromo-2-pyridinyl)-2-[2-(triazol-2-yl)ethyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole
SMILESBrc1ccc(N2CC3CN(CCn4nccn4)CC3C2)nc1
InChIInChI=1S/C15H19BrN6/c16-14-1-2-15(17-7-14)21-10-12-8-20(9-13(12)11-21)5-6-22-18-3-4-19-22/h1-4,7,12-13H,5-6,8-11H2
InChIKeyDXQOKDBFUOCDHW-UHFFFAOYSA-N
MW363.26 g/mol
LogP1.50
Rot. Bonds4

About 5-(5-bromo-2-pyridinyl)-2-[2-(triazol-2-yl)ethyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole

5-(5-bromo-2-pyridinyl)-2-[2-(triazol-2-yl)ethyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole (PubChem CID 163352643) has the molecular formula C15H19BrN6 and a molecular weight of 363.26 g/mol. Its IUPAC name is 5-(5-bromo-2-pyridinyl)-2-[2-(triazol-2-yl)ethyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole.

Molecular Properties

Compound Name5-(5-bromo-2-pyridinyl)-2-[2-(triazol-2-yl)ethyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole
PubChem CID163352643
Molecular FormulaC15H19BrN6
Molecular Weight363.26 g/mol
Exact Mass362.09
IUPAC Name5-(5-bromo-2-pyridinyl)-2-[2-(triazol-2-yl)ethyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole
SMILESBrc1ccc(N2CC3CN(CCn4nccn4)CC3C2)nc1
InChIInChI=1S/C15H19BrN6/c16-14-1-2-15(17-7-14)21-10-12-8-20(9-13(12)11-21)5-6-22-18-3-4-19-22/h1-4,7,12-13H,5-6,8-11H2
InChIKeyDXQOKDBFUOCDHW-UHFFFAOYSA-N
XLogP1.50
TPSA50.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.26
LogP ≤ 51.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-(5-bromo-2-pyridinyl)-2-[2-(triazol-2-yl)ethyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole?
The IUPAC name of 5-(5-bromo-2-pyridinyl)-2-[2-(triazol-2-yl)ethyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole (CID 163352643) is 5-(5-bromo-2-pyridinyl)-2-[2-(triazol-2-yl)ethyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole.
What is the SMILES notation for 5-(5-bromo-2-pyridinyl)-2-[2-(triazol-2-yl)ethyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole?
The canonical SMILES for 5-(5-bromo-2-pyridinyl)-2-[2-(triazol-2-yl)ethyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole is Brc1ccc(N2CC3CN(CCn4nccn4)CC3C2)nc1.
What is the InChIKey of 5-(5-bromo-2-pyridinyl)-2-[2-(triazol-2-yl)ethyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole?
The InChIKey is DXQOKDBFUOCDHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19BrN6/c16-14-1-2-15(17-7-14)21-10-12-8-20(9-13(12)11-21)5-6-22-18-3-4-19-22/h1-4,7,12-13H,5-6,8-11H2.
What are the key properties of 5-(5-bromo-2-pyridinyl)-2-[2-(triazol-2-yl)ethyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole?
5-(5-bromo-2-pyridinyl)-2-[2-(triazol-2-yl)ethyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole has a molecular weight of 363.26 g/mol, XLogP of 1.50, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5-bromo-2-pyridinyl)-2-[2-(triazol-2-yl)ethyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole is sourced from PubChem (CID 163352643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).