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

C26H30N6O4S — CID 93096489

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

4-[[5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[(3R)-3-methyl-4-(4-nitrobenzoyl)piperazin-1-yl]butan-1-one (PubChem CID 93096489) has the molecular formula C26H30N6O4S and a molecular weight of 522.63 g/mol. Its IUPAC name is 4-[[5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[(3R)-3-methyl-4-(4-nitrobenzoyl)piperazin-1-yl]butan-1-one.

Molecular Properties

• Compound Name: 4-[[5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[(3R)-3-methyl-4-(4-nitrobenzoyl)piperazin-1-yl]butan-1-one
• PubChem CID: 93096489
• Molecular Formula: C26H30N6O4S
• Molecular Weight: 522.63 g/mol
• Exact Mass: 522.20
• IUPAC Name: 4-[[5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[(3R)-3-methyl-4-(4-nitrobenzoyl)piperazin-1-yl]butan-1-one
• SMILES: Cc1ccc(-n2c(C)nnc2SCCCC(=O)N2CCN(C(=O)c3ccc([N+](=O)[O-])cc3)[C@H](C)C2)cc1
• InChI: InChI=1S/C26H30N6O4S/c1-18-6-10-22(11-7-18)31-20(3)27-28-26(31)37-16-4-5-24(33)29-14-15-30(19(2)17-29)25(34)21-8-12-23(13-9-21)32(35)36/h6-13,19H,4-5,14-17H2,1-3H3/t19-/m1/s1
• InChIKey: DXKAXJQHJBKWOO-LJQANCHMSA-N
• XLogP: 4.04
• TPSA: 114.47 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.63
LogP ≤ 5	4.04
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

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

The IUPAC name of 4-[[5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[(3R)-3-methyl-4-(4-nitrobenzoyl)piperazin-1-yl]butan-1-one (CID 93096489) is 4-[[5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[(3R)-3-methyl-4-(4-nitrobenzoyl)piperazin-1-yl]butan-1-one.

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

The canonical SMILES for 4-[[5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[(3R)-3-methyl-4-(4-nitrobenzoyl)piperazin-1-yl]butan-1-one is Cc1ccc(-n2c(C)nnc2SCCCC(=O)N2CCN(C(=O)c3ccc([N+](=O)[O-])cc3)[C@H](C)C2)cc1.

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

The InChIKey is DXKAXJQHJBKWOO-LJQANCHMSA-N. The full InChI is InChI=1S/C26H30N6O4S/c1-18-6-10-22(11-7-18)31-20(3)27-28-26(31)37-16-4-5-24(33)29-14-15-30(19(2)17-29)25(34)21-8-12-23(13-9-21)32(35)36/h6-13,19H,4-5,14-17H2,1-3H3/t19-/m1/s1.

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

4-[[5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[(3R)-3-methyl-4-(4-nitrobenzoyl)piperazin-1-yl]butan-1-one has a molecular weight of 522.63 g/mol, XLogP of 4.04, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[(3R)-3-methyl-4-(4-nitrobenzoyl)piperazin-1-yl]butan-1-one is sourced from PubChem (CID 93096489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).