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

C23H21N5O3S — CID 135893028

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

2-[(3-methylphenyl)methylsulfanyl]-9-(2-nitrophenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one (PubChem CID 135893028) has the molecular formula C23H21N5O3S and a molecular weight of 447.52 g/mol. Its IUPAC name is 2-[(3-methylphenyl)methylsulfanyl]-9-(2-nitrophenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one.

Molecular Properties

• Compound Name: 2-[(3-methylphenyl)methylsulfanyl]-9-(2-nitrophenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
• PubChem CID: 135893028
• Molecular Formula: C23H21N5O3S
• Molecular Weight: 447.52 g/mol
• Exact Mass: 447.14
• IUPAC Name: 2-[(3-methylphenyl)methylsulfanyl]-9-(2-nitrophenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
• SMILES: Cc1cccc(CSc2nc3n(n2)C(c2ccccc2[N+](=O)[O-])C2=C(CCCC2=O)N3)c1
• InChI: InChI=1S/C23H21N5O3S/c1-14-6-4-7-15(12-14)13-32-23-25-22-24-17-9-5-11-19(29)20(17)21(27(22)26-23)16-8-2-3-10-18(16)28(30)31/h2-4,6-8,10,12,21H,5,9,11,13H2,1H3,(H,24,25,26)
• InChIKey: OGLLIQUEHJGRJX-UHFFFAOYSA-N
• XLogP: 4.81
• TPSA: 102.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	447.52
LogP ≤ 5	4.81
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-methylphenyl)methylsulfanyl]-9-(2-nitrophenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?

The IUPAC name of 2-[(3-methylphenyl)methylsulfanyl]-9-(2-nitrophenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one (CID 135893028) is 2-[(3-methylphenyl)methylsulfanyl]-9-(2-nitrophenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one.

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

The canonical SMILES for 2-[(3-methylphenyl)methylsulfanyl]-9-(2-nitrophenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one is Cc1cccc(CSc2nc3n(n2)C(c2ccccc2[N+](=O)[O-])C2=C(CCCC2=O)N3)c1.

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

The InChIKey is OGLLIQUEHJGRJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N5O3S/c1-14-6-4-7-15(12-14)13-32-23-25-22-24-17-9-5-11-19(29)20(17)21(27(22)26-23)16-8-2-3-10-18(16)28(30)31/h2-4,6-8,10,12,21H,5,9,11,13H2,1H3,(H,24,25,26).

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

2-[(3-methylphenyl)methylsulfanyl]-9-(2-nitrophenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one has a molecular weight of 447.52 g/mol, XLogP of 4.81, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3-methylphenyl)methylsulfanyl]-9-(2-nitrophenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one is sourced from PubChem (CID 135893028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).