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

C20H22N4OS — CID 47046552

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

2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-1-[2,5-dimethyl-1-(2-methylphenyl)pyrrol-3-yl]ethanone (PubChem CID 47046552) has the molecular formula C20H22N4OS and a molecular weight of 366.49 g/mol. Its IUPAC name is 2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-1-[2,5-dimethyl-1-(2-methylphenyl)pyrrol-3-yl]ethanone.

Molecular Properties

• Compound Name: 2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-1-[2,5-dimethyl-1-(2-methylphenyl)pyrrol-3-yl]ethanone
• PubChem CID: 47046552
• Molecular Formula: C20H22N4OS
• Molecular Weight: 366.49 g/mol
• Exact Mass: 366.15
• IUPAC Name: 2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-1-[2,5-dimethyl-1-(2-methylphenyl)pyrrol-3-yl]ethanone
• SMILES: Cc1ccccc1-n1c(C)cc(C(=O)CSc2nncn2C2CC2)c1C
• InChI: InChI=1S/C20H22N4OS/c1-13-6-4-5-7-18(13)24-14(2)10-17(15(24)3)19(25)11-26-20-22-21-12-23(20)16-8-9-16/h4-7,10,12,16H,8-9,11H2,1-3H3
• InChIKey: NVCXEMKBLPDWPZ-UHFFFAOYSA-N
• XLogP: 4.30
• TPSA: 52.71 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	366.49
LogP ≤ 5	4.30
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-1-[2,5-dimethyl-1-(2-methylphenyl)pyrrol-3-yl]ethanone?

The IUPAC name of 2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-1-[2,5-dimethyl-1-(2-methylphenyl)pyrrol-3-yl]ethanone (CID 47046552) is 2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-1-[2,5-dimethyl-1-(2-methylphenyl)pyrrol-3-yl]ethanone.

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

The canonical SMILES for 2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-1-[2,5-dimethyl-1-(2-methylphenyl)pyrrol-3-yl]ethanone is Cc1ccccc1-n1c(C)cc(C(=O)CSc2nncn2C2CC2)c1C.

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

The InChIKey is NVCXEMKBLPDWPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4OS/c1-13-6-4-5-7-18(13)24-14(2)10-17(15(24)3)19(25)11-26-20-22-21-12-23(20)16-8-9-16/h4-7,10,12,16H,8-9,11H2,1-3H3.

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

2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-1-[2,5-dimethyl-1-(2-methylphenyl)pyrrol-3-yl]ethanone has a molecular weight of 366.49 g/mol, XLogP of 4.30, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-1-[2,5-dimethyl-1-(2-methylphenyl)pyrrol-3-yl]ethanone is sourced from PubChem (CID 47046552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).