1-(4-benzhydrylpiperazin-1-yl)-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone

C25H25N5OS2 — CID 34530465

About 1-(4-benzhydrylpiperazin-1-yl)-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone

1-(4-benzhydrylpiperazin-1-yl)-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone (PubChem CID 34530465) has the molecular formula C25H25N5OS2 and a molecular weight of 475.64 g/mol. Its IUPAC name is 1-(4-benzhydrylpiperazin-1-yl)-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone.

Molecular Properties

• Compound Name: 1-(4-benzhydrylpiperazin-1-yl)-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone
• PubChem CID: 34530465
• Molecular Formula: C25H25N5OS2
• Molecular Weight: 475.64 g/mol
• Exact Mass: 475.15
• IUPAC Name: 1-(4-benzhydrylpiperazin-1-yl)-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone
• SMILES: O=C(CSc1n[nH]c(-c2cccs2)n1)N1CCN(C(c2ccccc2)c2ccccc2)CC1
• InChI: InChI=1S/C25H25N5OS2/c31-22(18-33-25-26-24(27-28-25)21-12-7-17-32-21)29-13-15-30(16-14-29)23(19-8-3-1-4-9-19)20-10-5-2-6-11-20/h1-12,17,23H,13-16,18H2,(H,26,27,28)
• InChIKey: JUEBLPCURFEPSR-UHFFFAOYSA-N
• XLogP: 4.56
• TPSA: 65.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	475.64
LogP ≤ 5	4.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-(4-benzhydrylpiperazin-1-yl)-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone?

The IUPAC name of 1-(4-benzhydrylpiperazin-1-yl)-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone (CID 34530465) is 1-(4-benzhydrylpiperazin-1-yl)-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone.

What is the SMILES notation for 1-(4-benzhydrylpiperazin-1-yl)-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone?

The canonical SMILES for 1-(4-benzhydrylpiperazin-1-yl)-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone is O=C(CSc1n[nH]c(-c2cccs2)n1)N1CCN(C(c2ccccc2)c2ccccc2)CC1.

What is the InChIKey of 1-(4-benzhydrylpiperazin-1-yl)-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone?

The InChIKey is JUEBLPCURFEPSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N5OS2/c31-22(18-33-25-26-24(27-28-25)21-12-7-17-32-21)29-13-15-30(16-14-29)23(19-8-3-1-4-9-19)20-10-5-2-6-11-20/h1-12,17,23H,13-16,18H2,(H,26,27,28).

What are the key properties of 1-(4-benzhydrylpiperazin-1-yl)-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone?

1-(4-benzhydrylpiperazin-1-yl)-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone has a molecular weight of 475.64 g/mol, XLogP of 4.56, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-benzhydrylpiperazin-1-yl)-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone is sourced from PubChem (CID 34530465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).