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

C20H23ClN4OS — CID 136842851

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

(9R)-9-(4-chlorophenyl)-2-pentylsulfanyl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one (PubChem CID 136842851) has the molecular formula C20H23ClN4OS and a molecular weight of 402.95 g/mol. Its IUPAC name is (9R)-9-(4-chlorophenyl)-2-pentylsulfanyl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one.

Molecular Properties

• Compound Name: (9R)-9-(4-chlorophenyl)-2-pentylsulfanyl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
• PubChem CID: 136842851
• Molecular Formula: C20H23ClN4OS
• Molecular Weight: 402.95 g/mol
• Exact Mass: 402.13
• IUPAC Name: (9R)-9-(4-chlorophenyl)-2-pentylsulfanyl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
• SMILES: CCCCCSc1nc2n(n1)[C@H](c1ccc(Cl)cc1)C1=C(CCCC1=O)N2
• InChI: InChI=1S/C20H23ClN4OS/c1-2-3-4-12-27-20-23-19-22-15-6-5-7-16(26)17(15)18(25(19)24-20)13-8-10-14(21)11-9-13/h8-11,18H,2-7,12H2,1H3,(H,22,23,24)/t18-/m1/s1
• InChIKey: NTOMNWMVNGVDHW-GOSISDBHSA-N
• XLogP: 5.24
• 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	402.95
LogP ≤ 5	5.24
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 (9R)-9-(4-chlorophenyl)-2-pentylsulfanyl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?

The IUPAC name of (9R)-9-(4-chlorophenyl)-2-pentylsulfanyl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one (CID 136842851) is (9R)-9-(4-chlorophenyl)-2-pentylsulfanyl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one.

What is the SMILES notation for (9R)-9-(4-chlorophenyl)-2-pentylsulfanyl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?

The canonical SMILES for (9R)-9-(4-chlorophenyl)-2-pentylsulfanyl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one is CCCCCSc1nc2n(n1)[C@H](c1ccc(Cl)cc1)C1=C(CCCC1=O)N2.

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

The InChIKey is NTOMNWMVNGVDHW-GOSISDBHSA-N. The full InChI is InChI=1S/C20H23ClN4OS/c1-2-3-4-12-27-20-23-19-22-15-6-5-7-16(26)17(15)18(25(19)24-20)13-8-10-14(21)11-9-13/h8-11,18H,2-7,12H2,1H3,(H,22,23,24)/t18-/m1/s1.

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

(9R)-9-(4-chlorophenyl)-2-pentylsulfanyl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one has a molecular weight of 402.95 g/mol, XLogP of 5.24, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (9R)-9-(4-chlorophenyl)-2-pentylsulfanyl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one is sourced from PubChem (CID 136842851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).