1-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone

C21H24N4O2S — CID 3888677

About 1-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone

1-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone (PubChem CID 3888677) has the molecular formula C21H24N4O2S and a molecular weight of 396.52 g/mol. Its IUPAC name is 1-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone.

Molecular Properties

• Compound Name: 1-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone
• PubChem CID: 3888677
• Molecular Formula: C21H24N4O2S
• Molecular Weight: 396.52 g/mol
• Exact Mass: 396.16
• IUPAC Name: 1-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone
• SMILES: Cc1cc(C(=O)CSc2n[nH]c(-c3ccccc3)n2)c(C)n1CC1CCCO1
• InChI: InChI=1S/C21H24N4O2S/c1-14-11-18(15(2)25(14)12-17-9-6-10-27-17)19(26)13-28-21-22-20(23-24-21)16-7-4-3-5-8-16/h3-5,7-8,11,17H,6,9-10,12-13H2,1-2H3,(H,22,23,24)
• InChIKey: FXEFNDHGOYMUPP-UHFFFAOYSA-N
• XLogP: 4.04
• TPSA: 72.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	396.52
LogP ≤ 5	4.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 1-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone (CID 3888677) is 1-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone.

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

The canonical SMILES for 1-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone is Cc1cc(C(=O)CSc2n[nH]c(-c3ccccc3)n2)c(C)n1CC1CCCO1.

What is the InChIKey of 1-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone?

The InChIKey is FXEFNDHGOYMUPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O2S/c1-14-11-18(15(2)25(14)12-17-9-6-10-27-17)19(26)13-28-21-22-20(23-24-21)16-7-4-3-5-8-16/h3-5,7-8,11,17H,6,9-10,12-13H2,1-2H3,(H,22,23,24).

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

1-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone has a molecular weight of 396.52 g/mol, XLogP of 4.04, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone is sourced from PubChem (CID 3888677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).