(6R)-2-[(4-bromophenyl)methylsulfanyl]-6-(4-propan-2-ylphenyl)-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one

C25H23BrN4OS — CID 29109001

About (6R)-2-[(4-bromophenyl)methylsulfanyl]-6-(4-propan-2-ylphenyl)-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one

(6R)-2-[(4-bromophenyl)methylsulfanyl]-6-(4-propan-2-ylphenyl)-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one (PubChem CID 29109001) has the molecular formula C25H23BrN4OS and a molecular weight of 507.46 g/mol. Its IUPAC name is (6R)-2-[(4-bromophenyl)methylsulfanyl]-6-(4-propan-2-ylphenyl)-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one.

Molecular Properties

• Compound Name: (6R)-2-[(4-bromophenyl)methylsulfanyl]-6-(4-propan-2-ylphenyl)-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
• PubChem CID: 29109001
• Molecular Formula: C25H23BrN4OS
• Molecular Weight: 507.46 g/mol
• Exact Mass: 506.08
• IUPAC Name: (6R)-2-[(4-bromophenyl)methylsulfanyl]-6-(4-propan-2-ylphenyl)-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
• SMILES: CC(C)c1ccc([C@H]2CC(=O)c3cn4nc(SCc5ccc(Br)cc5)nc4nc3C2)cc1
• InChI: InChI=1S/C25H23BrN4OS/c1-15(2)17-5-7-18(8-6-17)19-11-22-21(23(31)12-19)13-30-24(27-22)28-25(29-30)32-14-16-3-9-20(26)10-4-16/h3-10,13,15,19H,11-12,14H2,1-2H3/t19-/m1/s1
• InChIKey: BCXNDZZJPWRERM-LJQANCHMSA-N
• XLogP: 6.22
• TPSA: 60.15 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	507.46
LogP ≤ 5	6.22
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (6R)-2-[(4-bromophenyl)methylsulfanyl]-6-(4-propan-2-ylphenyl)-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?

The IUPAC name of (6R)-2-[(4-bromophenyl)methylsulfanyl]-6-(4-propan-2-ylphenyl)-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one (CID 29109001) is (6R)-2-[(4-bromophenyl)methylsulfanyl]-6-(4-propan-2-ylphenyl)-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one.

What is the SMILES notation for (6R)-2-[(4-bromophenyl)methylsulfanyl]-6-(4-propan-2-ylphenyl)-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?

The canonical SMILES for (6R)-2-[(4-bromophenyl)methylsulfanyl]-6-(4-propan-2-ylphenyl)-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one is CC(C)c1ccc([C@H]2CC(=O)c3cn4nc(SCc5ccc(Br)cc5)nc4nc3C2)cc1.

What is the InChIKey of (6R)-2-[(4-bromophenyl)methylsulfanyl]-6-(4-propan-2-ylphenyl)-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?

The InChIKey is BCXNDZZJPWRERM-LJQANCHMSA-N. The full InChI is InChI=1S/C25H23BrN4OS/c1-15(2)17-5-7-18(8-6-17)19-11-22-21(23(31)12-19)13-30-24(27-22)28-25(29-30)32-14-16-3-9-20(26)10-4-16/h3-10,13,15,19H,11-12,14H2,1-2H3/t19-/m1/s1.

What are the key properties of (6R)-2-[(4-bromophenyl)methylsulfanyl]-6-(4-propan-2-ylphenyl)-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?

(6R)-2-[(4-bromophenyl)methylsulfanyl]-6-(4-propan-2-ylphenyl)-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one has a molecular weight of 507.46 g/mol, XLogP of 6.22, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (6R)-2-[(4-bromophenyl)methylsulfanyl]-6-(4-propan-2-ylphenyl)-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one is sourced from PubChem (CID 29109001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).