9-(4-bromophenyl)-2-(2-methoxyphenyl)-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one

C24H23BrN4O2 — CID 135704120

About 9-(4-bromophenyl)-2-(2-methoxyphenyl)-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one

9-(4-bromophenyl)-2-(2-methoxyphenyl)-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one (PubChem CID 135704120) has the molecular formula C24H23BrN4O2 and a molecular weight of 479.38 g/mol. Its IUPAC name is 9-(4-bromophenyl)-2-(2-methoxyphenyl)-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one.

Molecular Properties

• Compound Name: 9-(4-bromophenyl)-2-(2-methoxyphenyl)-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
• PubChem CID: 135704120
• Molecular Formula: C24H23BrN4O2
• Molecular Weight: 479.38 g/mol
• Exact Mass: 478.10
• IUPAC Name: 9-(4-bromophenyl)-2-(2-methoxyphenyl)-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
• SMILES: COc1ccccc1-c1nc2n(n1)C(c1ccc(Br)cc1)C1=C(CC(C)(C)CC1=O)N2
• InChI: InChI=1S/C24H23BrN4O2/c1-24(2)12-17-20(18(30)13-24)21(14-8-10-15(25)11-9-14)29-23(26-17)27-22(28-29)16-6-4-5-7-19(16)31-3/h4-11,21H,12-13H2,1-3H3,(H,26,27,28)
• InChIKey: XGZQBXGAYXZZNW-UHFFFAOYSA-N
• XLogP: 5.37
• TPSA: 69.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	479.38
LogP ≤ 5	5.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 9-(4-bromophenyl)-2-(2-methoxyphenyl)-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one?

The IUPAC name of 9-(4-bromophenyl)-2-(2-methoxyphenyl)-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one (CID 135704120) is 9-(4-bromophenyl)-2-(2-methoxyphenyl)-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one.

What is the SMILES notation for 9-(4-bromophenyl)-2-(2-methoxyphenyl)-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one?

The canonical SMILES for 9-(4-bromophenyl)-2-(2-methoxyphenyl)-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one is COc1ccccc1-c1nc2n(n1)C(c1ccc(Br)cc1)C1=C(CC(C)(C)CC1=O)N2.

What is the InChIKey of 9-(4-bromophenyl)-2-(2-methoxyphenyl)-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one?

The InChIKey is XGZQBXGAYXZZNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23BrN4O2/c1-24(2)12-17-20(18(30)13-24)21(14-8-10-15(25)11-9-14)29-23(26-17)27-22(28-29)16-6-4-5-7-19(16)31-3/h4-11,21H,12-13H2,1-3H3,(H,26,27,28).

What are the key properties of 9-(4-bromophenyl)-2-(2-methoxyphenyl)-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one?

9-(4-bromophenyl)-2-(2-methoxyphenyl)-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one has a molecular weight of 479.38 g/mol, XLogP of 5.37, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 9-(4-bromophenyl)-2-(2-methoxyphenyl)-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one is sourced from PubChem (CID 135704120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).