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

C20H23BrN4OS — CID 135930246

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

(9S)-9-(3-bromophenyl)-2-pentylsulfanyl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one (PubChem CID 135930246) has the molecular formula C20H23BrN4OS and a molecular weight of 447.40 g/mol. Its IUPAC name is (9S)-9-(3-bromophenyl)-2-pentylsulfanyl-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-pentylsulfanyl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
• PubChem CID: 135930246
• Molecular Formula: C20H23BrN4OS
• Molecular Weight: 447.40 g/mol
• Exact Mass: 446.08
• IUPAC Name: (9S)-9-(3-bromophenyl)-2-pentylsulfanyl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
• SMILES: CCCCCSc1nc2n(n1)[C@@H](c1cccc(Br)c1)C1=C(CCCC1=O)N2
• InChI: InChI=1S/C20H23BrN4OS/c1-2-3-4-11-27-20-23-19-22-15-9-6-10-16(26)17(15)18(25(19)24-20)13-7-5-8-14(21)12-13/h5,7-8,12,18H,2-4,6,9-11H2,1H3,(H,22,23,24)/t18-/m0/s1
• InChIKey: ANEUSOATTOFUFB-SFHVURJKSA-N
• XLogP: 5.34
• TPSA: 59.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	447.40
LogP ≤ 5	5.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (9S)-9-(3-bromophenyl)-2-pentylsulfanyl-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-pentylsulfanyl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one (CID 135930246) is (9S)-9-(3-bromophenyl)-2-pentylsulfanyl-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-pentylsulfanyl-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-pentylsulfanyl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one is CCCCCSc1nc2n(n1)[C@@H](c1cccc(Br)c1)C1=C(CCCC1=O)N2.

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

The InChIKey is ANEUSOATTOFUFB-SFHVURJKSA-N. The full InChI is InChI=1S/C20H23BrN4OS/c1-2-3-4-11-27-20-23-19-22-15-9-6-10-16(26)17(15)18(25(19)24-20)13-7-5-8-14(21)12-13/h5,7-8,12,18H,2-4,6,9-11H2,1H3,(H,22,23,24)/t18-/m0/s1.

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

(9S)-9-(3-bromophenyl)-2-pentylsulfanyl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one has a molecular weight of 447.40 g/mol, XLogP of 5.34, 6 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-pentylsulfanyl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one is sourced from PubChem (CID 135930246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).