8-bromo-2-(5-propan-2-yl-1H-1,2,4-triazol-3-yl)-4,5-dihydro-[1]benzoxepino[5,4-c]pyrazole

C16H16BrN5O — CID 67065778

About 8-bromo-2-(5-propan-2-yl-1H-1,2,4-triazol-3-yl)-4,5-dihydro-[1]benzoxepino[5,4-c]pyrazole

8-bromo-2-(5-propan-2-yl-1H-1,2,4-triazol-3-yl)-4,5-dihydro-[1]benzoxepino[5,4-c]pyrazole (PubChem CID 67065778) has the molecular formula C16H16BrN5O and a molecular weight of 374.24 g/mol. Its IUPAC name is 8-bromo-2-(5-propan-2-yl-1H-1,2,4-triazol-3-yl)-4,5-dihydro-[1]benzoxepino[5,4-c]pyrazole.

Molecular Properties

• Compound Name: 8-bromo-2-(5-propan-2-yl-1H-1,2,4-triazol-3-yl)-4,5-dihydro-[1]benzoxepino[5,4-c]pyrazole
• PubChem CID: 67065778
• Molecular Formula: C16H16BrN5O
• Molecular Weight: 374.24 g/mol
• Exact Mass: 373.05
• IUPAC Name: 8-bromo-2-(5-propan-2-yl-1H-1,2,4-triazol-3-yl)-4,5-dihydro-[1]benzoxepino[5,4-c]pyrazole
• SMILES: CC(C)c1nc(-n2cc3c(n2)-c2ccc(Br)cc2OCC3)n[nH]1
• InChI: InChI=1S/C16H16BrN5O/c1-9(2)15-18-16(20-19-15)22-8-10-5-6-23-13-7-11(17)3-4-12(13)14(10)21-22/h3-4,7-9H,5-6H2,1-2H3,(H,18,19,20)
• InChIKey: HQBCLWRVZBTULE-UHFFFAOYSA-N
• XLogP: 3.48
• TPSA: 68.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	374.24
LogP ≤ 5	3.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 8-bromo-2-(5-propan-2-yl-1H-1,2,4-triazol-3-yl)-4,5-dihydro-[1]benzoxepino[5,4-c]pyrazole?

The IUPAC name of 8-bromo-2-(5-propan-2-yl-1H-1,2,4-triazol-3-yl)-4,5-dihydro-[1]benzoxepino[5,4-c]pyrazole (CID 67065778) is 8-bromo-2-(5-propan-2-yl-1H-1,2,4-triazol-3-yl)-4,5-dihydro-[1]benzoxepino[5,4-c]pyrazole.

What is the SMILES notation for 8-bromo-2-(5-propan-2-yl-1H-1,2,4-triazol-3-yl)-4,5-dihydro-[1]benzoxepino[5,4-c]pyrazole?

The canonical SMILES for 8-bromo-2-(5-propan-2-yl-1H-1,2,4-triazol-3-yl)-4,5-dihydro-[1]benzoxepino[5,4-c]pyrazole is CC(C)c1nc(-n2cc3c(n2)-c2ccc(Br)cc2OCC3)n[nH]1.

What is the InChIKey of 8-bromo-2-(5-propan-2-yl-1H-1,2,4-triazol-3-yl)-4,5-dihydro-[1]benzoxepino[5,4-c]pyrazole?

The InChIKey is HQBCLWRVZBTULE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrN5O/c1-9(2)15-18-16(20-19-15)22-8-10-5-6-23-13-7-11(17)3-4-12(13)14(10)21-22/h3-4,7-9H,5-6H2,1-2H3,(H,18,19,20).

What are the key properties of 8-bromo-2-(5-propan-2-yl-1H-1,2,4-triazol-3-yl)-4,5-dihydro-[1]benzoxepino[5,4-c]pyrazole?

8-bromo-2-(5-propan-2-yl-1H-1,2,4-triazol-3-yl)-4,5-dihydro-[1]benzoxepino[5,4-c]pyrazole has a molecular weight of 374.24 g/mol, XLogP of 3.48, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 8-bromo-2-(5-propan-2-yl-1H-1,2,4-triazol-3-yl)-4,5-dihydro-[1]benzoxepino[5,4-c]pyrazole is sourced from PubChem (CID 67065778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).