4-[[5-benzyl-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[4-(2-chloro-4-nitrobenzoyl)-3-methylpiperazin-1-yl]butan-1-one

C32H33ClN6O5S — CID 42731571

About 4-[[5-benzyl-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[4-(2-chloro-4-nitrobenzoyl)-3-methylpiperazin-1-yl]butan-1-one

4-[[5-benzyl-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[4-(2-chloro-4-nitrobenzoyl)-3-methylpiperazin-1-yl]butan-1-one (PubChem CID 42731571) has the molecular formula C32H33ClN6O5S and a molecular weight of 649.17 g/mol. Its IUPAC name is 4-[[5-benzyl-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[4-(2-chloro-4-nitrobenzoyl)-3-methylpiperazin-1-yl]butan-1-one.

Molecular Properties

• Compound Name: 4-[[5-benzyl-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[4-(2-chloro-4-nitrobenzoyl)-3-methylpiperazin-1-yl]butan-1-one
• PubChem CID: 42731571
• Molecular Formula: C32H33ClN6O5S
• Molecular Weight: 649.17 g/mol
• Exact Mass: 648.19
• IUPAC Name: 4-[[5-benzyl-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[4-(2-chloro-4-nitrobenzoyl)-3-methylpiperazin-1-yl]butan-1-one
• SMILES: COc1ccc(-n2c(Cc3ccccc3)nnc2SCCCC(=O)N2CCN(C(=O)c3ccc([N+](=O)[O-])cc3Cl)C(C)C2)cc1
• InChI: InChI=1S/C32H33ClN6O5S/c1-22-21-36(16-17-37(22)31(41)27-15-12-25(39(42)43)20-28(27)33)30(40)9-6-18-45-32-35-34-29(19-23-7-4-3-5-8-23)38(32)24-10-13-26(44-2)14-11-24/h3-5,7-8,10-15,20,22H,6,9,16-19,21H2,1-2H3
• InChIKey: LREWAWFDPMKDRP-UHFFFAOYSA-N
• XLogP: 5.67
• TPSA: 123.70 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	649.17
LogP ≤ 5	5.67
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-benzyl-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[4-(2-chloro-4-nitrobenzoyl)-3-methylpiperazin-1-yl]butan-1-one?

The IUPAC name of 4-[[5-benzyl-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[4-(2-chloro-4-nitrobenzoyl)-3-methylpiperazin-1-yl]butan-1-one (CID 42731571) is 4-[[5-benzyl-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[4-(2-chloro-4-nitrobenzoyl)-3-methylpiperazin-1-yl]butan-1-one.

What is the SMILES notation for 4-[[5-benzyl-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[4-(2-chloro-4-nitrobenzoyl)-3-methylpiperazin-1-yl]butan-1-one?

The canonical SMILES for 4-[[5-benzyl-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[4-(2-chloro-4-nitrobenzoyl)-3-methylpiperazin-1-yl]butan-1-one is COc1ccc(-n2c(Cc3ccccc3)nnc2SCCCC(=O)N2CCN(C(=O)c3ccc([N+](=O)[O-])cc3Cl)C(C)C2)cc1.

What is the InChIKey of 4-[[5-benzyl-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[4-(2-chloro-4-nitrobenzoyl)-3-methylpiperazin-1-yl]butan-1-one?

The InChIKey is LREWAWFDPMKDRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33ClN6O5S/c1-22-21-36(16-17-37(22)31(41)27-15-12-25(39(42)43)20-28(27)33)30(40)9-6-18-45-32-35-34-29(19-23-7-4-3-5-8-23)38(32)24-10-13-26(44-2)14-11-24/h3-5,7-8,10-15,20,22H,6,9,16-19,21H2,1-2H3.

What are the key properties of 4-[[5-benzyl-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[4-(2-chloro-4-nitrobenzoyl)-3-methylpiperazin-1-yl]butan-1-one?

4-[[5-benzyl-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[4-(2-chloro-4-nitrobenzoyl)-3-methylpiperazin-1-yl]butan-1-one has a molecular weight of 649.17 g/mol, XLogP of 5.67, 11 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[5-benzyl-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[4-(2-chloro-4-nitrobenzoyl)-3-methylpiperazin-1-yl]butan-1-one is sourced from PubChem (CID 42731571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).