2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-1-[4-[2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]piperazin-1-yl]ethanone

C36H32N8O2S2 — CID 124598443

About 2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-1-[4-[2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]piperazin-1-yl]ethanone

2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-1-[4-[2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]piperazin-1-yl]ethanone (PubChem CID 124598443) has the molecular formula C36H32N8O2S2 and a molecular weight of 672.84 g/mol. Its IUPAC name is 2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-1-[4-[2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]piperazin-1-yl]ethanone.

Molecular Properties

• Compound Name: 2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-1-[4-[2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]piperazin-1-yl]ethanone
• PubChem CID: 124598443
• Molecular Formula: C36H32N8O2S2
• Molecular Weight: 672.84 g/mol
• Exact Mass: 672.21
• IUPAC Name: 2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-1-[4-[2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]piperazin-1-yl]ethanone
• SMILES: O=C(CSc1nnc(-c2ccccc2)n1-c1ccccc1)N1CCN(C(=O)CSc2nnc(-c3ccccc3)n2-c2ccccc2)CC1
• InChI: InChI=1S/C36H32N8O2S2/c45-31(25-47-35-39-37-33(27-13-5-1-6-14-27)43(35)29-17-9-3-10-18-29)41-21-23-42(24-22-41)32(46)26-48-36-40-38-34(28-15-7-2-8-16-28)44(36)30-19-11-4-12-20-30/h1-20H,21-26H2
• InChIKey: PALCYMLDJAKORJ-UHFFFAOYSA-N
• XLogP: 5.74
• TPSA: 102.04 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	672.84
LogP ≤ 5	5.74
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-1-[4-[2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]piperazin-1-yl]ethanone?

The IUPAC name of 2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-1-[4-[2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]piperazin-1-yl]ethanone (CID 124598443) is 2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-1-[4-[2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]piperazin-1-yl]ethanone.

What is the SMILES notation for 2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-1-[4-[2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]piperazin-1-yl]ethanone?

The canonical SMILES for 2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-1-[4-[2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]piperazin-1-yl]ethanone is O=C(CSc1nnc(-c2ccccc2)n1-c1ccccc1)N1CCN(C(=O)CSc2nnc(-c3ccccc3)n2-c2ccccc2)CC1.

What is the InChIKey of 2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-1-[4-[2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]piperazin-1-yl]ethanone?

The InChIKey is PALCYMLDJAKORJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H32N8O2S2/c45-31(25-47-35-39-37-33(27-13-5-1-6-14-27)43(35)29-17-9-3-10-18-29)41-21-23-42(24-22-41)32(46)26-48-36-40-38-34(28-15-7-2-8-16-28)44(36)30-19-11-4-12-20-30/h1-20H,21-26H2.

What are the key properties of 2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-1-[4-[2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]piperazin-1-yl]ethanone?

2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-1-[4-[2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]piperazin-1-yl]ethanone has a molecular weight of 672.84 g/mol, XLogP of 5.74, 10 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-1-[4-[2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 124598443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).