4-(2,3-dimethylphenyl)-1-[(4-nitrophenyl)methylsulfanyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one

C24H19N5O3S — CID 36983442

About 4-(2,3-dimethylphenyl)-1-[(4-nitrophenyl)methylsulfanyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one

4-(2,3-dimethylphenyl)-1-[(4-nitrophenyl)methylsulfanyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one (PubChem CID 36983442) has the molecular formula C24H19N5O3S and a molecular weight of 457.52 g/mol. Its IUPAC name is 4-(2,3-dimethylphenyl)-1-[(4-nitrophenyl)methylsulfanyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one.

Molecular Properties

• Compound Name: 4-(2,3-dimethylphenyl)-1-[(4-nitrophenyl)methylsulfanyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one
• PubChem CID: 36983442
• Molecular Formula: C24H19N5O3S
• Molecular Weight: 457.52 g/mol
• Exact Mass: 457.12
• IUPAC Name: 4-(2,3-dimethylphenyl)-1-[(4-nitrophenyl)methylsulfanyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one
• SMILES: Cc1cccc(-n2c(=O)c3ccccc3n3c(SCc4ccc([N+](=O)[O-])cc4)nnc23)c1C
• InChI: InChI=1S/C24H19N5O3S/c1-15-6-5-9-20(16(15)2)27-22(30)19-7-3-4-8-21(19)28-23(27)25-26-24(28)33-14-17-10-12-18(13-11-17)29(31)32/h3-13H,14H2,1-2H3
• InChIKey: DCMZKCNGYVVHSD-UHFFFAOYSA-N
• XLogP: 4.85
• TPSA: 95.33 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	457.52
LogP ≤ 5	4.85
H-Bond Donors ≤ 5	0
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 4-(2,3-dimethylphenyl)-1-[(4-nitrophenyl)methylsulfanyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one?

The IUPAC name of 4-(2,3-dimethylphenyl)-1-[(4-nitrophenyl)methylsulfanyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one (CID 36983442) is 4-(2,3-dimethylphenyl)-1-[(4-nitrophenyl)methylsulfanyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one.

What is the SMILES notation for 4-(2,3-dimethylphenyl)-1-[(4-nitrophenyl)methylsulfanyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one?

The canonical SMILES for 4-(2,3-dimethylphenyl)-1-[(4-nitrophenyl)methylsulfanyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one is Cc1cccc(-n2c(=O)c3ccccc3n3c(SCc4ccc([N+](=O)[O-])cc4)nnc23)c1C.

What is the InChIKey of 4-(2,3-dimethylphenyl)-1-[(4-nitrophenyl)methylsulfanyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one?

The InChIKey is DCMZKCNGYVVHSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19N5O3S/c1-15-6-5-9-20(16(15)2)27-22(30)19-7-3-4-8-21(19)28-23(27)25-26-24(28)33-14-17-10-12-18(13-11-17)29(31)32/h3-13H,14H2,1-2H3.

What are the key properties of 4-(2,3-dimethylphenyl)-1-[(4-nitrophenyl)methylsulfanyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one?

4-(2,3-dimethylphenyl)-1-[(4-nitrophenyl)methylsulfanyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one has a molecular weight of 457.52 g/mol, XLogP of 4.85, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(2,3-dimethylphenyl)-1-[(4-nitrophenyl)methylsulfanyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one is sourced from PubChem (CID 36983442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).