4-bromo-1H-pyrrolo[2,3-b]pyridine;4-bromo-6-(1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-b]pyridine;tert-butyl 4-bromo-6-(1,2,4-triazol-1-yl)pyrrolo[2,3-b]pyridine-1-carboxylate

C30H25Br3N12O2 — CID 161318446

About 4-bromo-1H-pyrrolo[2,3-b]pyridine;4-bromo-6-(1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-b]pyridine;tert-butyl 4-bromo-6-(1,2,4-triazol-1-yl)pyrrolo[2,3-b]pyridine-1-carboxylate

4-bromo-1H-pyrrolo[2,3-b]pyridine;4-bromo-6-(1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-b]pyridine;tert-butyl 4-bromo-6-(1,2,4-triazol-1-yl)pyrrolo[2,3-b]pyridine-1-carboxylate (PubChem CID 161318446) has the molecular formula C30H25Br3N12O2 and a molecular weight of 825.32 g/mol. Its IUPAC name is 4-bromo-1H-pyrrolo[2,3-b]pyridine;4-bromo-6-(1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-b]pyridine;tert-butyl 4-bromo-6-(1,2,4-triazol-1-yl)pyrrolo[2,3-b]pyridine-1-carboxylate.

Molecular Properties

• Compound Name: 4-bromo-1H-pyrrolo[2,3-b]pyridine;4-bromo-6-(1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-b]pyridine;tert-butyl 4-bromo-6-(1,2,4-triazol-1-yl)pyrrolo[2,3-b]pyridine-1-carboxylate
• PubChem CID: 161318446
• Molecular Formula: C30H25Br3N12O2
• Molecular Weight: 825.32 g/mol
• Exact Mass: 821.98
• IUPAC Name: 4-bromo-1H-pyrrolo[2,3-b]pyridine;4-bromo-6-(1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-b]pyridine;tert-butyl 4-bromo-6-(1,2,4-triazol-1-yl)pyrrolo[2,3-b]pyridine-1-carboxylate
• SMILES: Brc1cc(-n2cncn2)nc2[nH]ccc12.Brc1ccnc2[nH]ccc12.CC(C)(C)OC(=O)n1ccc2c(Br)cc(-n3cncn3)nc21
• InChI: InChI=1S/C14H14BrN5O2.C9H6BrN5.C7H5BrN2/c1-14(2,3)22-13(21)19-5-4-9-10(15)6-11(18-12(9)19)20-8-16-7-17-20;10-7-3-8(15-5-11-4-13-15)14-9-6(7)1-2-12-9;8-6-2-4-10-7-5(6)1-3-9-7/h4-8H,1-3H3;1-5H,(H,12,14);1-4H,(H,9,10)
• InChIKey: VJUREAHAMKVLRX-UHFFFAOYSA-N
• XLogP: 7.39
• TPSA: 162.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 2
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	825.32
LogP ≤ 5	7.39
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 4-bromo-1H-pyrrolo[2,3-b]pyridine;4-bromo-6-(1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-b]pyridine;tert-butyl 4-bromo-6-(1,2,4-triazol-1-yl)pyrrolo[2,3-b]pyridine-1-carboxylate?

The IUPAC name of 4-bromo-1H-pyrrolo[2,3-b]pyridine;4-bromo-6-(1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-b]pyridine;tert-butyl 4-bromo-6-(1,2,4-triazol-1-yl)pyrrolo[2,3-b]pyridine-1-carboxylate (CID 161318446) is 4-bromo-1H-pyrrolo[2,3-b]pyridine;4-bromo-6-(1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-b]pyridine;tert-butyl 4-bromo-6-(1,2,4-triazol-1-yl)pyrrolo[2,3-b]pyridine-1-carboxylate.

What is the SMILES notation for 4-bromo-1H-pyrrolo[2,3-b]pyridine;4-bromo-6-(1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-b]pyridine;tert-butyl 4-bromo-6-(1,2,4-triazol-1-yl)pyrrolo[2,3-b]pyridine-1-carboxylate?

The canonical SMILES for 4-bromo-1H-pyrrolo[2,3-b]pyridine;4-bromo-6-(1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-b]pyridine;tert-butyl 4-bromo-6-(1,2,4-triazol-1-yl)pyrrolo[2,3-b]pyridine-1-carboxylate is Brc1cc(-n2cncn2)nc2[nH]ccc12.Brc1ccnc2[nH]ccc12.CC(C)(C)OC(=O)n1ccc2c(Br)cc(-n3cncn3)nc21.

What is the InChIKey of 4-bromo-1H-pyrrolo[2,3-b]pyridine;4-bromo-6-(1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-b]pyridine;tert-butyl 4-bromo-6-(1,2,4-triazol-1-yl)pyrrolo[2,3-b]pyridine-1-carboxylate?

The InChIKey is VJUREAHAMKVLRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BrN5O2.C9H6BrN5.C7H5BrN2/c1-14(2,3)22-13(21)19-5-4-9-10(15)6-11(18-12(9)19)20-8-16-7-17-20;10-7-3-8(15-5-11-4-13-15)14-9-6(7)1-2-12-9;8-6-2-4-10-7-5(6)1-3-9-7/h4-8H,1-3H3;1-5H,(H,12,14);1-4H,(H,9,10).

What are the key properties of 4-bromo-1H-pyrrolo[2,3-b]pyridine;4-bromo-6-(1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-b]pyridine;tert-butyl 4-bromo-6-(1,2,4-triazol-1-yl)pyrrolo[2,3-b]pyridine-1-carboxylate?

4-bromo-1H-pyrrolo[2,3-b]pyridine;4-bromo-6-(1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-b]pyridine;tert-butyl 4-bromo-6-(1,2,4-triazol-1-yl)pyrrolo[2,3-b]pyridine-1-carboxylate has a molecular weight of 825.32 g/mol, XLogP of 7.39, 2 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 4-bromo-1H-pyrrolo[2,3-b]pyridine;4-bromo-6-(1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-b]pyridine;tert-butyl 4-bromo-6-(1,2,4-triazol-1-yl)pyrrolo[2,3-b]pyridine-1-carboxylate is sourced from PubChem (CID 161318446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).