(9S)-9-(3-bromophenyl)-2-[(3-fluorophenyl)methylsulfanyl]-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one

C22H18BrFN4OS — CID 136761687

About (9S)-9-(3-bromophenyl)-2-[(3-fluorophenyl)methylsulfanyl]-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one

(9S)-9-(3-bromophenyl)-2-[(3-fluorophenyl)methylsulfanyl]-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one (PubChem CID 136761687) has the molecular formula C22H18BrFN4OS and a molecular weight of 485.38 g/mol. Its IUPAC name is (9S)-9-(3-bromophenyl)-2-[(3-fluorophenyl)methylsulfanyl]-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one.

Molecular Properties

• Compound Name: (9S)-9-(3-bromophenyl)-2-[(3-fluorophenyl)methylsulfanyl]-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
• PubChem CID: 136761687
• Molecular Formula: C22H18BrFN4OS
• Molecular Weight: 485.38 g/mol
• Exact Mass: 484.04
• IUPAC Name: (9S)-9-(3-bromophenyl)-2-[(3-fluorophenyl)methylsulfanyl]-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
• SMILES: O=C1CCCC2=C1[C@H](c1cccc(Br)c1)n1nc(SCc3cccc(F)c3)nc1N2
• InChI: InChI=1S/C22H18BrFN4OS/c23-15-6-2-5-14(11-15)20-19-17(8-3-9-18(19)29)25-21-26-22(27-28(20)21)30-12-13-4-1-7-16(24)10-13/h1-2,4-7,10-11,20H,3,8-9,12H2,(H,25,26,27)/t20-/m0/s1
• InChIKey: QUJZTGCVCCMEKY-FQEVSTJZSA-N
• XLogP: 5.49
• TPSA: 59.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	485.38
LogP ≤ 5	5.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (9S)-9-(3-bromophenyl)-2-[(3-fluorophenyl)methylsulfanyl]-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?

The IUPAC name of (9S)-9-(3-bromophenyl)-2-[(3-fluorophenyl)methylsulfanyl]-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one (CID 136761687) is (9S)-9-(3-bromophenyl)-2-[(3-fluorophenyl)methylsulfanyl]-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one.

What is the SMILES notation for (9S)-9-(3-bromophenyl)-2-[(3-fluorophenyl)methylsulfanyl]-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?

The canonical SMILES for (9S)-9-(3-bromophenyl)-2-[(3-fluorophenyl)methylsulfanyl]-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one is O=C1CCCC2=C1[C@H](c1cccc(Br)c1)n1nc(SCc3cccc(F)c3)nc1N2.

What is the InChIKey of (9S)-9-(3-bromophenyl)-2-[(3-fluorophenyl)methylsulfanyl]-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?

The InChIKey is QUJZTGCVCCMEKY-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H18BrFN4OS/c23-15-6-2-5-14(11-15)20-19-17(8-3-9-18(19)29)25-21-26-22(27-28(20)21)30-12-13-4-1-7-16(24)10-13/h1-2,4-7,10-11,20H,3,8-9,12H2,(H,25,26,27)/t20-/m0/s1.

What are the key properties of (9S)-9-(3-bromophenyl)-2-[(3-fluorophenyl)methylsulfanyl]-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?

(9S)-9-(3-bromophenyl)-2-[(3-fluorophenyl)methylsulfanyl]-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one has a molecular weight of 485.38 g/mol, XLogP of 5.49, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (9S)-9-(3-bromophenyl)-2-[(3-fluorophenyl)methylsulfanyl]-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one is sourced from PubChem (CID 136761687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).