1-[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl]sulfanyl-4-(4-ethylphenyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one

C28H27N5O2S — CID 4030181

About 1-[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl]sulfanyl-4-(4-ethylphenyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one

1-[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl]sulfanyl-4-(4-ethylphenyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one (PubChem CID 4030181) has the molecular formula C28H27N5O2S and a molecular weight of 497.62 g/mol. Its IUPAC name is 1-[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl]sulfanyl-4-(4-ethylphenyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one.

Molecular Properties

• Compound Name: 1-[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl]sulfanyl-4-(4-ethylphenyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one
• PubChem CID: 4030181
• Molecular Formula: C28H27N5O2S
• Molecular Weight: 497.62 g/mol
• Exact Mass: 497.19
• IUPAC Name: 1-[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl]sulfanyl-4-(4-ethylphenyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one
• SMILES: C=CCn1c(C)cc(C(=O)CSc2nnc3n(-c4ccc(CC)cc4)c(=O)c4ccccc4n23)c1C
• InChI: InChI=1S/C28H27N5O2S/c1-5-15-31-18(3)16-23(19(31)4)25(34)17-36-28-30-29-27-32(21-13-11-20(6-2)12-14-21)26(35)22-9-7-8-10-24(22)33(27)28/h5,7-14,16H,1,6,15,17H2,2-4H3
• InChIKey: DKZWAAHLCIQWAE-UHFFFAOYSA-N
• XLogP: 5.18
• TPSA: 74.19 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	497.62
LogP ≤ 5	5.18
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 1-[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl]sulfanyl-4-(4-ethylphenyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one (CID 4030181) is 1-[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl]sulfanyl-4-(4-ethylphenyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one.

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

The canonical SMILES for 1-[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl]sulfanyl-4-(4-ethylphenyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one is C=CCn1c(C)cc(C(=O)CSc2nnc3n(-c4ccc(CC)cc4)c(=O)c4ccccc4n23)c1C.

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

The InChIKey is DKZWAAHLCIQWAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N5O2S/c1-5-15-31-18(3)16-23(19(31)4)25(34)17-36-28-30-29-27-32(21-13-11-20(6-2)12-14-21)26(35)22-9-7-8-10-24(22)33(27)28/h5,7-14,16H,1,6,15,17H2,2-4H3.

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

1-[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl]sulfanyl-4-(4-ethylphenyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one has a molecular weight of 497.62 g/mol, XLogP of 5.18, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl]sulfanyl-4-(4-ethylphenyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one is sourced from PubChem (CID 4030181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).