4-(2-methylphenyl)-1-(2-methylprop-2-enylsulfanyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one

C20H18N4OS — CID 40574532

About 4-(2-methylphenyl)-1-(2-methylprop-2-enylsulfanyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one

4-(2-methylphenyl)-1-(2-methylprop-2-enylsulfanyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one (PubChem CID 40574532) has the molecular formula C20H18N4OS and a molecular weight of 362.46 g/mol. Its IUPAC name is 4-(2-methylphenyl)-1-(2-methylprop-2-enylsulfanyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one.

Molecular Properties

• Compound Name: 4-(2-methylphenyl)-1-(2-methylprop-2-enylsulfanyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one
• PubChem CID: 40574532
• Molecular Formula: C20H18N4OS
• Molecular Weight: 362.46 g/mol
• Exact Mass: 362.12
• IUPAC Name: 4-(2-methylphenyl)-1-(2-methylprop-2-enylsulfanyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one
• SMILES: C=C(C)CSc1nnc2n(-c3ccccc3C)c(=O)c3ccccc3n12
• InChI: InChI=1S/C20H18N4OS/c1-13(2)12-26-20-22-21-19-23(16-10-6-4-8-14(16)3)18(25)15-9-5-7-11-17(15)24(19)20/h4-11H,1,12H2,2-3H3
• InChIKey: IHTAUAXITMXXDT-UHFFFAOYSA-N
• XLogP: 4.01
• TPSA: 52.19 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	362.46
LogP ≤ 5	4.01
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-(2-methylphenyl)-1-(2-methylprop-2-enylsulfanyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one?

The IUPAC name of 4-(2-methylphenyl)-1-(2-methylprop-2-enylsulfanyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one (CID 40574532) is 4-(2-methylphenyl)-1-(2-methylprop-2-enylsulfanyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one.

What is the SMILES notation for 4-(2-methylphenyl)-1-(2-methylprop-2-enylsulfanyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one?

The canonical SMILES for 4-(2-methylphenyl)-1-(2-methylprop-2-enylsulfanyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one is C=C(C)CSc1nnc2n(-c3ccccc3C)c(=O)c3ccccc3n12.

What is the InChIKey of 4-(2-methylphenyl)-1-(2-methylprop-2-enylsulfanyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one?

The InChIKey is IHTAUAXITMXXDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N4OS/c1-13(2)12-26-20-22-21-19-23(16-10-6-4-8-14(16)3)18(25)15-9-5-7-11-17(15)24(19)20/h4-11H,1,12H2,2-3H3.

What are the key properties of 4-(2-methylphenyl)-1-(2-methylprop-2-enylsulfanyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one?

4-(2-methylphenyl)-1-(2-methylprop-2-enylsulfanyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one has a molecular weight of 362.46 g/mol, XLogP of 4.01, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(2-methylphenyl)-1-(2-methylprop-2-enylsulfanyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one is sourced from PubChem (CID 40574532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).