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

C25H23N5O3S — CID 2357611

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

2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-1-[4-(furan-2-carbonyl)piperazin-1-yl]ethanone (PubChem CID 2357611) has the molecular formula C25H23N5O3S and a molecular weight of 473.56 g/mol. Its IUPAC name is 2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-1-[4-(furan-2-carbonyl)piperazin-1-yl]ethanone.

Molecular Properties

• Compound Name: 2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-1-[4-(furan-2-carbonyl)piperazin-1-yl]ethanone
• PubChem CID: 2357611
• Molecular Formula: C25H23N5O3S
• Molecular Weight: 473.56 g/mol
• Exact Mass: 473.15
• IUPAC Name: 2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-1-[4-(furan-2-carbonyl)piperazin-1-yl]ethanone
• SMILES: O=C(CSc1nnc(-c2ccccc2)n1-c1ccccc1)N1CCN(C(=O)c2ccco2)CC1
• InChI: InChI=1S/C25H23N5O3S/c31-22(28-13-15-29(16-14-28)24(32)21-12-7-17-33-21)18-34-25-27-26-23(19-8-3-1-4-9-19)30(25)20-10-5-2-6-11-20/h1-12,17H,13-16,18H2
• InChIKey: LZNXGFXAZWGGPC-UHFFFAOYSA-N
• XLogP: 3.60
• TPSA: 84.47 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	473.56
LogP ≤ 5	3.60
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-1-[4-(furan-2-carbonyl)piperazin-1-yl]ethanone (CID 2357611) is 2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-1-[4-(furan-2-carbonyl)piperazin-1-yl]ethanone.

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

The canonical SMILES for 2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-1-[4-(furan-2-carbonyl)piperazin-1-yl]ethanone is O=C(CSc1nnc(-c2ccccc2)n1-c1ccccc1)N1CCN(C(=O)c2ccco2)CC1.

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

The InChIKey is LZNXGFXAZWGGPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N5O3S/c31-22(28-13-15-29(16-14-28)24(32)21-12-7-17-33-21)18-34-25-27-26-23(19-8-3-1-4-9-19)30(25)20-10-5-2-6-11-20/h1-12,17H,13-16,18H2.

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

2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-1-[4-(furan-2-carbonyl)piperazin-1-yl]ethanone has a molecular weight of 473.56 g/mol, XLogP of 3.60, 6 rotatable bonds, 0 hydrogen bond donors, and 7 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-(furan-2-carbonyl)piperazin-1-yl]ethanone is sourced from PubChem (CID 2357611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).