4-methyl-1-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one

C19H15N5O5S — CID 24522007

About 4-methyl-1-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one

4-methyl-1-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one (PubChem CID 24522007) has the molecular formula C19H15N5O5S and a molecular weight of 425.43 g/mol. Its IUPAC name is 4-methyl-1-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one.

Molecular Properties

• Compound Name: 4-methyl-1-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one
• PubChem CID: 24522007
• Molecular Formula: C19H15N5O5S
• Molecular Weight: 425.43 g/mol
• Exact Mass: 425.08
• IUPAC Name: 4-methyl-1-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one
• SMILES: Cn1c(=O)c2ccccc2n2c(SCc3cc([N+](=O)[O-])cc4c3OCOC4)nnc12
• InChI: InChI=1S/C19H15N5O5S/c1-22-17(25)14-4-2-3-5-15(14)23-18(22)20-21-19(23)30-9-12-7-13(24(26)27)6-11-8-28-10-29-16(11)12/h2-7H,8-10H2,1H3
• InChIKey: VYSRJYYRWGEMIG-UHFFFAOYSA-N
• XLogP: 2.65
• TPSA: 113.79 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	425.43
LogP ≤ 5	2.65
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

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-methyl-1-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one?

The IUPAC name of 4-methyl-1-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one (CID 24522007) is 4-methyl-1-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one.

What is the SMILES notation for 4-methyl-1-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one?

The canonical SMILES for 4-methyl-1-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one is Cn1c(=O)c2ccccc2n2c(SCc3cc([N+](=O)[O-])cc4c3OCOC4)nnc12.

What is the InChIKey of 4-methyl-1-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one?

The InChIKey is VYSRJYYRWGEMIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15N5O5S/c1-22-17(25)14-4-2-3-5-15(14)23-18(22)20-21-19(23)30-9-12-7-13(24(26)27)6-11-8-28-10-29-16(11)12/h2-7H,8-10H2,1H3.

What are the key properties of 4-methyl-1-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one?

4-methyl-1-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one has a molecular weight of 425.43 g/mol, XLogP of 2.65, 4 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-methyl-1-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one is sourced from PubChem (CID 24522007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).