4-(3-methoxypropyl)-1-[2-(N-methylanilino)ethylsulfanyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one

C22H25N5O2S — CID 71857776

About 4-(3-methoxypropyl)-1-[2-(N-methylanilino)ethylsulfanyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one

4-(3-methoxypropyl)-1-[2-(N-methylanilino)ethylsulfanyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one (PubChem CID 71857776) has the molecular formula C22H25N5O2S and a molecular weight of 423.54 g/mol. Its IUPAC name is 4-(3-methoxypropyl)-1-[2-(N-methylanilino)ethylsulfanyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one.

Molecular Properties

• Compound Name: 4-(3-methoxypropyl)-1-[2-(N-methylanilino)ethylsulfanyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one
• PubChem CID: 71857776
• Molecular Formula: C22H25N5O2S
• Molecular Weight: 423.54 g/mol
• Exact Mass: 423.17
• IUPAC Name: 4-(3-methoxypropyl)-1-[2-(N-methylanilino)ethylsulfanyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one
• SMILES: COCCCn1c(=O)c2ccccc2n2c(SCCN(C)c3ccccc3)nnc12
• InChI: InChI=1S/C22H25N5O2S/c1-25(17-9-4-3-5-10-17)14-16-30-22-24-23-21-26(13-8-15-29-2)20(28)18-11-6-7-12-19(18)27(21)22/h3-7,9-12H,8,13-16H2,1-2H3
• InChIKey: KGYHMNPTJZNOKG-UHFFFAOYSA-N
• XLogP: 3.31
• TPSA: 64.66 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	423.54
LogP ≤ 5	3.31
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-(3-methoxypropyl)-1-[2-(N-methylanilino)ethylsulfanyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one?

The IUPAC name of 4-(3-methoxypropyl)-1-[2-(N-methylanilino)ethylsulfanyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one (CID 71857776) is 4-(3-methoxypropyl)-1-[2-(N-methylanilino)ethylsulfanyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one.

What is the SMILES notation for 4-(3-methoxypropyl)-1-[2-(N-methylanilino)ethylsulfanyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one?

The canonical SMILES for 4-(3-methoxypropyl)-1-[2-(N-methylanilino)ethylsulfanyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one is COCCCn1c(=O)c2ccccc2n2c(SCCN(C)c3ccccc3)nnc12.

What is the InChIKey of 4-(3-methoxypropyl)-1-[2-(N-methylanilino)ethylsulfanyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one?

The InChIKey is KGYHMNPTJZNOKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N5O2S/c1-25(17-9-4-3-5-10-17)14-16-30-22-24-23-21-26(13-8-15-29-2)20(28)18-11-6-7-12-19(18)27(21)22/h3-7,9-12H,8,13-16H2,1-2H3.

What are the key properties of 4-(3-methoxypropyl)-1-[2-(N-methylanilino)ethylsulfanyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one?

4-(3-methoxypropyl)-1-[2-(N-methylanilino)ethylsulfanyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one has a molecular weight of 423.54 g/mol, XLogP of 3.31, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(3-methoxypropyl)-1-[2-(N-methylanilino)ethylsulfanyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one is sourced from PubChem (CID 71857776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).