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

C22H16Cl2N4OS — CID 29156996

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

(6R)-6-(3-chlorophenyl)-2-[(3-chlorophenyl)methylsulfanyl]-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one (PubChem CID 29156996) has the molecular formula C22H16Cl2N4OS and a molecular weight of 455.37 g/mol. Its IUPAC name is (6R)-6-(3-chlorophenyl)-2-[(3-chlorophenyl)methylsulfanyl]-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one.

Molecular Properties

• Compound Name: (6R)-6-(3-chlorophenyl)-2-[(3-chlorophenyl)methylsulfanyl]-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
• PubChem CID: 29156996
• Molecular Formula: C22H16Cl2N4OS
• Molecular Weight: 455.37 g/mol
• Exact Mass: 454.04
• IUPAC Name: (6R)-6-(3-chlorophenyl)-2-[(3-chlorophenyl)methylsulfanyl]-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
• SMILES: O=C1C[C@H](c2cccc(Cl)c2)Cc2nc3nc(SCc4cccc(Cl)c4)nn3cc21
• InChI: InChI=1S/C22H16Cl2N4OS/c23-16-5-1-3-13(7-16)12-30-22-26-21-25-19-9-15(14-4-2-6-17(24)8-14)10-20(29)18(19)11-28(21)27-22/h1-8,11,15H,9-10,12H2/t15-/m1/s1
• InChIKey: KXXYJOTUGGSLFW-OAHLLOKOSA-N
• XLogP: 5.64
• 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	455.37
LogP ≤ 5	5.64
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of (6R)-6-(3-chlorophenyl)-2-[(3-chlorophenyl)methylsulfanyl]-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one (CID 29156996) is (6R)-6-(3-chlorophenyl)-2-[(3-chlorophenyl)methylsulfanyl]-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one.

What is the SMILES notation for (6R)-6-(3-chlorophenyl)-2-[(3-chlorophenyl)methylsulfanyl]-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?

The canonical SMILES for (6R)-6-(3-chlorophenyl)-2-[(3-chlorophenyl)methylsulfanyl]-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one is O=C1C[C@H](c2cccc(Cl)c2)Cc2nc3nc(SCc4cccc(Cl)c4)nn3cc21.

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

The InChIKey is KXXYJOTUGGSLFW-OAHLLOKOSA-N. The full InChI is InChI=1S/C22H16Cl2N4OS/c23-16-5-1-3-13(7-16)12-30-22-26-21-25-19-9-15(14-4-2-6-17(24)8-14)10-20(29)18(19)11-28(21)27-22/h1-8,11,15H,9-10,12H2/t15-/m1/s1.

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

(6R)-6-(3-chlorophenyl)-2-[(3-chlorophenyl)methylsulfanyl]-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one has a molecular weight of 455.37 g/mol, XLogP of 5.64, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (6R)-6-(3-chlorophenyl)-2-[(3-chlorophenyl)methylsulfanyl]-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one is sourced from PubChem (CID 29156996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).