1-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-[[5-(2-methoxyphenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone

C27H28N4O3S — CID 30688864

About 1-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-[[5-(2-methoxyphenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone

1-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-[[5-(2-methoxyphenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone (PubChem CID 30688864) has the molecular formula C27H28N4O3S and a molecular weight of 488.61 g/mol. Its IUPAC name is 1-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-[[5-(2-methoxyphenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone.

Molecular Properties

• Compound Name: 1-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-[[5-(2-methoxyphenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
• PubChem CID: 30688864
• Molecular Formula: C27H28N4O3S
• Molecular Weight: 488.61 g/mol
• Exact Mass: 488.19
• IUPAC Name: 1-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-[[5-(2-methoxyphenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
• SMILES: COc1ccc(-n2c(SCC(=O)c3cc(C)n(C4CC4)c3C)nnc2-c2ccccc2OC)cc1
• InChI: InChI=1S/C27H28N4O3S/c1-17-15-23(18(2)30(17)19-9-10-19)24(32)16-35-27-29-28-26(22-7-5-6-8-25(22)34-4)31(27)20-11-13-21(33-3)14-12-20/h5-8,11-15,19H,9-10,16H2,1-4H3
• InChIKey: YODPATYQJBINGT-UHFFFAOYSA-N
• XLogP: 5.68
• TPSA: 71.17 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	488.61
LogP ≤ 5	5.68
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 1-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-[[5-(2-methoxyphenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone (CID 30688864) is 1-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-[[5-(2-methoxyphenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone.

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

The canonical SMILES for 1-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-[[5-(2-methoxyphenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone is COc1ccc(-n2c(SCC(=O)c3cc(C)n(C4CC4)c3C)nnc2-c2ccccc2OC)cc1.

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

The InChIKey is YODPATYQJBINGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N4O3S/c1-17-15-23(18(2)30(17)19-9-10-19)24(32)16-35-27-29-28-26(22-7-5-6-8-25(22)34-4)31(27)20-11-13-21(33-3)14-12-20/h5-8,11-15,19H,9-10,16H2,1-4H3.

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

1-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-[[5-(2-methoxyphenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone has a molecular weight of 488.61 g/mol, XLogP of 5.68, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-[[5-(2-methoxyphenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone is sourced from PubChem (CID 30688864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).