4-[[5-(furan-2-yl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[3-methyl-4-(3-nitrobenzoyl)piperazin-1-yl]butan-1-one

C29H30N6O5S — CID 42731647

About 4-[[5-(furan-2-yl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[3-methyl-4-(3-nitrobenzoyl)piperazin-1-yl]butan-1-one

4-[[5-(furan-2-yl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[3-methyl-4-(3-nitrobenzoyl)piperazin-1-yl]butan-1-one (PubChem CID 42731647) has the molecular formula C29H30N6O5S and a molecular weight of 574.66 g/mol. Its IUPAC name is 4-[[5-(furan-2-yl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[3-methyl-4-(3-nitrobenzoyl)piperazin-1-yl]butan-1-one.

Molecular Properties

• Compound Name: 4-[[5-(furan-2-yl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[3-methyl-4-(3-nitrobenzoyl)piperazin-1-yl]butan-1-one
• PubChem CID: 42731647
• Molecular Formula: C29H30N6O5S
• Molecular Weight: 574.66 g/mol
• Exact Mass: 574.20
• IUPAC Name: 4-[[5-(furan-2-yl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[3-methyl-4-(3-nitrobenzoyl)piperazin-1-yl]butan-1-one
• SMILES: Cc1ccc(-n2c(SCCCC(=O)N3CCN(C(=O)c4cccc([N+](=O)[O-])c4)C(C)C3)nnc2-c2ccco2)cc1
• InChI: InChI=1S/C29H30N6O5S/c1-20-10-12-23(13-11-20)34-27(25-8-4-16-40-25)30-31-29(34)41-17-5-9-26(36)32-14-15-33(21(2)19-32)28(37)22-6-3-7-24(18-22)35(38)39/h3-4,6-8,10-13,16,18,21H,5,9,14-15,17,19H2,1-2H3
• InChIKey: NFXBNGDCFUOBHE-UHFFFAOYSA-N
• XLogP: 4.99
• TPSA: 127.61 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	574.66
LogP ≤ 5	4.99
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[5-(furan-2-yl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[3-methyl-4-(3-nitrobenzoyl)piperazin-1-yl]butan-1-one?

The IUPAC name of 4-[[5-(furan-2-yl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[3-methyl-4-(3-nitrobenzoyl)piperazin-1-yl]butan-1-one (CID 42731647) is 4-[[5-(furan-2-yl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[3-methyl-4-(3-nitrobenzoyl)piperazin-1-yl]butan-1-one.

What is the SMILES notation for 4-[[5-(furan-2-yl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[3-methyl-4-(3-nitrobenzoyl)piperazin-1-yl]butan-1-one?

The canonical SMILES for 4-[[5-(furan-2-yl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[3-methyl-4-(3-nitrobenzoyl)piperazin-1-yl]butan-1-one is Cc1ccc(-n2c(SCCCC(=O)N3CCN(C(=O)c4cccc([N+](=O)[O-])c4)C(C)C3)nnc2-c2ccco2)cc1.

What is the InChIKey of 4-[[5-(furan-2-yl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[3-methyl-4-(3-nitrobenzoyl)piperazin-1-yl]butan-1-one?

The InChIKey is NFXBNGDCFUOBHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N6O5S/c1-20-10-12-23(13-11-20)34-27(25-8-4-16-40-25)30-31-29(34)41-17-5-9-26(36)32-14-15-33(21(2)19-32)28(37)22-6-3-7-24(18-22)35(38)39/h3-4,6-8,10-13,16,18,21H,5,9,14-15,17,19H2,1-2H3.

What are the key properties of 4-[[5-(furan-2-yl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[3-methyl-4-(3-nitrobenzoyl)piperazin-1-yl]butan-1-one?

4-[[5-(furan-2-yl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[3-methyl-4-(3-nitrobenzoyl)piperazin-1-yl]butan-1-one has a molecular weight of 574.66 g/mol, XLogP of 4.99, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[5-(furan-2-yl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[3-methyl-4-(3-nitrobenzoyl)piperazin-1-yl]butan-1-one is sourced from PubChem (CID 42731647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).