3-[4-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]triazol-1-yl]-6,6-dimethylazepan-2-one

C21H26N6O2 — CID 59472579

About 3-[4-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]triazol-1-yl]-6,6-dimethylazepan-2-one

3-[4-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]triazol-1-yl]-6,6-dimethylazepan-2-one (PubChem CID 59472579) has the molecular formula C21H26N6O2 and a molecular weight of 394.48 g/mol. Its IUPAC name is 3-[4-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]triazol-1-yl]-6,6-dimethylazepan-2-one.

Molecular Properties

• Compound Name: 3-[4-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]triazol-1-yl]-6,6-dimethylazepan-2-one
• PubChem CID: 59472579
• Molecular Formula: C21H26N6O2
• Molecular Weight: 394.48 g/mol
• Exact Mass: 394.21
• IUPAC Name: 3-[4-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]triazol-1-yl]-6,6-dimethylazepan-2-one
• SMILES: COc1cc(-c2cn(C3CCC(C)(C)CNC3=O)nn2)ccc1-n1cnc(C)c1
• InChI: InChI=1S/C21H26N6O2/c1-14-10-26(13-23-14)17-6-5-15(9-19(17)29-4)16-11-27(25-24-16)18-7-8-21(2,3)12-22-20(18)28/h5-6,9-11,13,18H,7-8,12H2,1-4H3,(H,22,28)
• InChIKey: AZZZDBWFCNTWMN-UHFFFAOYSA-N
• XLogP: 2.93
• TPSA: 86.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	394.48
LogP ≤ 5	2.93
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[4-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]triazol-1-yl]-6,6-dimethylazepan-2-one?

The IUPAC name of 3-[4-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]triazol-1-yl]-6,6-dimethylazepan-2-one (CID 59472579) is 3-[4-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]triazol-1-yl]-6,6-dimethylazepan-2-one.

What is the SMILES notation for 3-[4-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]triazol-1-yl]-6,6-dimethylazepan-2-one?

The canonical SMILES for 3-[4-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]triazol-1-yl]-6,6-dimethylazepan-2-one is COc1cc(-c2cn(C3CCC(C)(C)CNC3=O)nn2)ccc1-n1cnc(C)c1.

What is the InChIKey of 3-[4-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]triazol-1-yl]-6,6-dimethylazepan-2-one?

The InChIKey is AZZZDBWFCNTWMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N6O2/c1-14-10-26(13-23-14)17-6-5-15(9-19(17)29-4)16-11-27(25-24-16)18-7-8-21(2,3)12-22-20(18)28/h5-6,9-11,13,18H,7-8,12H2,1-4H3,(H,22,28).

What are the key properties of 3-[4-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]triazol-1-yl]-6,6-dimethylazepan-2-one?

3-[4-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]triazol-1-yl]-6,6-dimethylazepan-2-one has a molecular weight of 394.48 g/mol, XLogP of 2.93, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]triazol-1-yl]-6,6-dimethylazepan-2-one is sourced from PubChem (CID 59472579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).