2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]ethanone

C23H24N4OS2 — CID 2124626

About 2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]ethanone

2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]ethanone (PubChem CID 2124626) has the molecular formula C23H24N4OS2 and a molecular weight of 436.61 g/mol. Its IUPAC name is 2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]ethanone.

Molecular Properties

• Compound Name: 2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]ethanone
• PubChem CID: 2124626
• Molecular Formula: C23H24N4OS2
• Molecular Weight: 436.61 g/mol
• Exact Mass: 436.14
• IUPAC Name: 2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]ethanone
• SMILES: Cc1cc(C(=O)CSc2nnc(C)n2Cc2ccccc2)c(C)n1Cc1cccs1
• InChI: InChI=1S/C23H24N4OS2/c1-16-12-21(17(2)26(16)14-20-10-7-11-29-20)22(28)15-30-23-25-24-18(3)27(23)13-19-8-5-4-6-9-19/h4-12H,13-15H2,1-3H3
• InChIKey: YXROOLXLOCESAI-UHFFFAOYSA-N
• XLogP: 5.14
• TPSA: 52.71 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	436.61
LogP ≤ 5	5.14
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]ethanone (CID 2124626) is 2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]ethanone.

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

The canonical SMILES for 2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]ethanone is Cc1cc(C(=O)CSc2nnc(C)n2Cc2ccccc2)c(C)n1Cc1cccs1.

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

The InChIKey is YXROOLXLOCESAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N4OS2/c1-16-12-21(17(2)26(16)14-20-10-7-11-29-20)22(28)15-30-23-25-24-18(3)27(23)13-19-8-5-4-6-9-19/h4-12H,13-15H2,1-3H3.

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

2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]ethanone has a molecular weight of 436.61 g/mol, XLogP of 5.14, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]ethanone is sourced from PubChem (CID 2124626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).