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

C24H22FN5O3S — CID 135936594

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

2-[(3-fluorophenyl)methylsulfanyl]-6,6-dimethyl-9-(4-nitrophenyl)-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one (PubChem CID 135936594) has the molecular formula C24H22FN5O3S and a molecular weight of 479.54 g/mol. Its IUPAC name is 2-[(3-fluorophenyl)methylsulfanyl]-6,6-dimethyl-9-(4-nitrophenyl)-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one.

Molecular Properties

• Compound Name: 2-[(3-fluorophenyl)methylsulfanyl]-6,6-dimethyl-9-(4-nitrophenyl)-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
• PubChem CID: 135936594
• Molecular Formula: C24H22FN5O3S
• Molecular Weight: 479.54 g/mol
• Exact Mass: 479.14
• IUPAC Name: 2-[(3-fluorophenyl)methylsulfanyl]-6,6-dimethyl-9-(4-nitrophenyl)-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
• SMILES: CC1(C)CC(=O)C2=C(C1)Nc1nc(SCc3cccc(F)c3)nn1C2c1ccc([N+](=O)[O-])cc1
• InChI: InChI=1S/C24H22FN5O3S/c1-24(2)11-18-20(19(31)12-24)21(15-6-8-17(9-7-15)30(32)33)29-22(26-18)27-23(28-29)34-13-14-4-3-5-16(25)10-14/h3-10,21H,11-13H2,1-2H3,(H,26,27,28)
• InChIKey: SQVWGIYSZOFABV-UHFFFAOYSA-N
• XLogP: 5.28
• TPSA: 102.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	479.54
LogP ≤ 5	5.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 2-[(3-fluorophenyl)methylsulfanyl]-6,6-dimethyl-9-(4-nitrophenyl)-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one (CID 135936594) is 2-[(3-fluorophenyl)methylsulfanyl]-6,6-dimethyl-9-(4-nitrophenyl)-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one.

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

The canonical SMILES for 2-[(3-fluorophenyl)methylsulfanyl]-6,6-dimethyl-9-(4-nitrophenyl)-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one is CC1(C)CC(=O)C2=C(C1)Nc1nc(SCc3cccc(F)c3)nn1C2c1ccc([N+](=O)[O-])cc1.

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

The InChIKey is SQVWGIYSZOFABV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22FN5O3S/c1-24(2)11-18-20(19(31)12-24)21(15-6-8-17(9-7-15)30(32)33)29-22(26-18)27-23(28-29)34-13-14-4-3-5-16(25)10-14/h3-10,21H,11-13H2,1-2H3,(H,26,27,28).

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

2-[(3-fluorophenyl)methylsulfanyl]-6,6-dimethyl-9-(4-nitrophenyl)-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one has a molecular weight of 479.54 g/mol, XLogP of 5.28, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3-fluorophenyl)methylsulfanyl]-6,6-dimethyl-9-(4-nitrophenyl)-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one is sourced from PubChem (CID 135936594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).