2-[(5-cyclopropyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-1-[2,5-dimethyl-1-(1-phenylethyl)pyrrol-3-yl]ethanone

C24H28N4OS — CID 42988296

About 2-[(5-cyclopropyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-1-[2,5-dimethyl-1-(1-phenylethyl)pyrrol-3-yl]ethanone

2-[(5-cyclopropyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-1-[2,5-dimethyl-1-(1-phenylethyl)pyrrol-3-yl]ethanone (PubChem CID 42988296) has the molecular formula C24H28N4OS and a molecular weight of 420.58 g/mol. Its IUPAC name is 2-[(5-cyclopropyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-1-[2,5-dimethyl-1-(1-phenylethyl)pyrrol-3-yl]ethanone.

Molecular Properties

• Compound Name: 2-[(5-cyclopropyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-1-[2,5-dimethyl-1-(1-phenylethyl)pyrrol-3-yl]ethanone
• PubChem CID: 42988296
• Molecular Formula: C24H28N4OS
• Molecular Weight: 420.58 g/mol
• Exact Mass: 420.20
• IUPAC Name: 2-[(5-cyclopropyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-1-[2,5-dimethyl-1-(1-phenylethyl)pyrrol-3-yl]ethanone
• SMILES: C=CCn1c(SCC(=O)c2cc(C)n(C(C)c3ccccc3)c2C)nnc1C1CC1
• InChI: InChI=1S/C24H28N4OS/c1-5-13-27-23(20-11-12-20)25-26-24(27)30-15-22(29)21-14-16(2)28(18(21)4)17(3)19-9-7-6-8-10-19/h5-10,14,17,20H,1,11-13,15H2,2-4H3
• InChIKey: CZHKBBQCOSSSEE-UHFFFAOYSA-N
• XLogP: 5.34
• TPSA: 52.71 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	420.58
LogP ≤ 5	5.34
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 2-[(5-cyclopropyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-1-[2,5-dimethyl-1-(1-phenylethyl)pyrrol-3-yl]ethanone?

The IUPAC name of 2-[(5-cyclopropyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-1-[2,5-dimethyl-1-(1-phenylethyl)pyrrol-3-yl]ethanone (CID 42988296) is 2-[(5-cyclopropyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-1-[2,5-dimethyl-1-(1-phenylethyl)pyrrol-3-yl]ethanone.

What is the SMILES notation for 2-[(5-cyclopropyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-1-[2,5-dimethyl-1-(1-phenylethyl)pyrrol-3-yl]ethanone?

The canonical SMILES for 2-[(5-cyclopropyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-1-[2,5-dimethyl-1-(1-phenylethyl)pyrrol-3-yl]ethanone is C=CCn1c(SCC(=O)c2cc(C)n(C(C)c3ccccc3)c2C)nnc1C1CC1.

What is the InChIKey of 2-[(5-cyclopropyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-1-[2,5-dimethyl-1-(1-phenylethyl)pyrrol-3-yl]ethanone?

The InChIKey is CZHKBBQCOSSSEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N4OS/c1-5-13-27-23(20-11-12-20)25-26-24(27)30-15-22(29)21-14-16(2)28(18(21)4)17(3)19-9-7-6-8-10-19/h5-10,14,17,20H,1,11-13,15H2,2-4H3.

What are the key properties of 2-[(5-cyclopropyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-1-[2,5-dimethyl-1-(1-phenylethyl)pyrrol-3-yl]ethanone?

2-[(5-cyclopropyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-1-[2,5-dimethyl-1-(1-phenylethyl)pyrrol-3-yl]ethanone has a molecular weight of 420.58 g/mol, XLogP of 5.34, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(5-cyclopropyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-1-[2,5-dimethyl-1-(1-phenylethyl)pyrrol-3-yl]ethanone is sourced from PubChem (CID 42988296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).