4-(3-ethoxypropyl)-1-[2-(1-methylpyrrol-2-yl)-2-oxoethyl]sulfanyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one

C21H23N5O3S — CID 31107001

About 4-(3-ethoxypropyl)-1-[2-(1-methylpyrrol-2-yl)-2-oxoethyl]sulfanyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one

4-(3-ethoxypropyl)-1-[2-(1-methylpyrrol-2-yl)-2-oxoethyl]sulfanyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one (PubChem CID 31107001) has the molecular formula C21H23N5O3S and a molecular weight of 425.51 g/mol. Its IUPAC name is 4-(3-ethoxypropyl)-1-[2-(1-methylpyrrol-2-yl)-2-oxoethyl]sulfanyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one.

Molecular Properties

• Compound Name: 4-(3-ethoxypropyl)-1-[2-(1-methylpyrrol-2-yl)-2-oxoethyl]sulfanyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
• PubChem CID: 31107001
• Molecular Formula: C21H23N5O3S
• Molecular Weight: 425.51 g/mol
• Exact Mass: 425.15
• IUPAC Name: 4-(3-ethoxypropyl)-1-[2-(1-methylpyrrol-2-yl)-2-oxoethyl]sulfanyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
• SMILES: CCOCCCn1c(=O)c2ccccc2n2c(SCC(=O)c3cccn3C)nnc12
• InChI: InChI=1S/C21H23N5O3S/c1-3-29-13-7-12-25-19(28)15-8-4-5-9-16(15)26-20(25)22-23-21(26)30-14-18(27)17-10-6-11-24(17)2/h4-6,8-11H,3,7,12-14H2,1-2H3
• InChIKey: UZLWGJXNQBKBBD-UHFFFAOYSA-N
• XLogP: 2.78
• TPSA: 83.42 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	425.51
LogP ≤ 5	2.78
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-(3-ethoxypropyl)-1-[2-(1-methylpyrrol-2-yl)-2-oxoethyl]sulfanyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one?

The IUPAC name of 4-(3-ethoxypropyl)-1-[2-(1-methylpyrrol-2-yl)-2-oxoethyl]sulfanyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one (CID 31107001) is 4-(3-ethoxypropyl)-1-[2-(1-methylpyrrol-2-yl)-2-oxoethyl]sulfanyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one.

What is the SMILES notation for 4-(3-ethoxypropyl)-1-[2-(1-methylpyrrol-2-yl)-2-oxoethyl]sulfanyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one?

The canonical SMILES for 4-(3-ethoxypropyl)-1-[2-(1-methylpyrrol-2-yl)-2-oxoethyl]sulfanyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one is CCOCCCn1c(=O)c2ccccc2n2c(SCC(=O)c3cccn3C)nnc12.

What is the InChIKey of 4-(3-ethoxypropyl)-1-[2-(1-methylpyrrol-2-yl)-2-oxoethyl]sulfanyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one?

The InChIKey is UZLWGJXNQBKBBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5O3S/c1-3-29-13-7-12-25-19(28)15-8-4-5-9-16(15)26-20(25)22-23-21(26)30-14-18(27)17-10-6-11-24(17)2/h4-6,8-11H,3,7,12-14H2,1-2H3.

What are the key properties of 4-(3-ethoxypropyl)-1-[2-(1-methylpyrrol-2-yl)-2-oxoethyl]sulfanyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one?

4-(3-ethoxypropyl)-1-[2-(1-methylpyrrol-2-yl)-2-oxoethyl]sulfanyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one has a molecular weight of 425.51 g/mol, XLogP of 2.78, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(3-ethoxypropyl)-1-[2-(1-methylpyrrol-2-yl)-2-oxoethyl]sulfanyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one is sourced from PubChem (CID 31107001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).