(6R)-2-[(4-bromophenyl)methylsulfanyl]-6-(3-methylphenyl)-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one

C23H19BrN4OS — CID 29156845

About (6R)-2-[(4-bromophenyl)methylsulfanyl]-6-(3-methylphenyl)-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one

(6R)-2-[(4-bromophenyl)methylsulfanyl]-6-(3-methylphenyl)-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one (PubChem CID 29156845) has the molecular formula C23H19BrN4OS and a molecular weight of 479.40 g/mol. Its IUPAC name is (6R)-2-[(4-bromophenyl)methylsulfanyl]-6-(3-methylphenyl)-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one.

Molecular Properties

• Compound Name: (6R)-2-[(4-bromophenyl)methylsulfanyl]-6-(3-methylphenyl)-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
• PubChem CID: 29156845
• Molecular Formula: C23H19BrN4OS
• Molecular Weight: 479.40 g/mol
• Exact Mass: 478.05
• IUPAC Name: (6R)-2-[(4-bromophenyl)methylsulfanyl]-6-(3-methylphenyl)-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
• SMILES: Cc1cccc([C@H]2CC(=O)c3cn4nc(SCc5ccc(Br)cc5)nc4nc3C2)c1
• InChI: InChI=1S/C23H19BrN4OS/c1-14-3-2-4-16(9-14)17-10-20-19(21(29)11-17)12-28-22(25-20)26-23(27-28)30-13-15-5-7-18(24)8-6-15/h2-9,12,17H,10-11,13H2,1H3/t17-/m1/s1
• InChIKey: PGDIWFFWFVPEDN-QGZVFWFLSA-N
• XLogP: 5.40
• TPSA: 60.15 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	479.40
LogP ≤ 5	5.40
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-(3-methylphenyl)-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?

The IUPAC name of (6R)-2-[(4-bromophenyl)methylsulfanyl]-6-(3-methylphenyl)-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one (CID 29156845) is (6R)-2-[(4-bromophenyl)methylsulfanyl]-6-(3-methylphenyl)-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-(3-methylphenyl)-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?

The canonical SMILES for (6R)-2-[(4-bromophenyl)methylsulfanyl]-6-(3-methylphenyl)-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one is Cc1cccc([C@H]2CC(=O)c3cn4nc(SCc5ccc(Br)cc5)nc4nc3C2)c1.

What is the InChIKey of (6R)-2-[(4-bromophenyl)methylsulfanyl]-6-(3-methylphenyl)-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?

The InChIKey is PGDIWFFWFVPEDN-QGZVFWFLSA-N. The full InChI is InChI=1S/C23H19BrN4OS/c1-14-3-2-4-16(9-14)17-10-20-19(21(29)11-17)12-28-22(25-20)26-23(27-28)30-13-15-5-7-18(24)8-6-15/h2-9,12,17H,10-11,13H2,1H3/t17-/m1/s1.

What are the key properties of (6R)-2-[(4-bromophenyl)methylsulfanyl]-6-(3-methylphenyl)-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?

(6R)-2-[(4-bromophenyl)methylsulfanyl]-6-(3-methylphenyl)-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one has a molecular weight of 479.40 g/mol, XLogP of 5.40, 4 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-(3-methylphenyl)-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one is sourced from PubChem (CID 29156845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).