1-[4-(2-methoxyphenyl)piperazin-1-yl]-4-[[5-(4-nitrophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]butan-1-one

C29H30N6O4S — CID 4036060

About 1-[4-(2-methoxyphenyl)piperazin-1-yl]-4-[[5-(4-nitrophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]butan-1-one

1-[4-(2-methoxyphenyl)piperazin-1-yl]-4-[[5-(4-nitrophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]butan-1-one (PubChem CID 4036060) has the molecular formula C29H30N6O4S and a molecular weight of 558.66 g/mol. Its IUPAC name is 1-[4-(2-methoxyphenyl)piperazin-1-yl]-4-[[5-(4-nitrophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]butan-1-one.

Molecular Properties

• Compound Name: 1-[4-(2-methoxyphenyl)piperazin-1-yl]-4-[[5-(4-nitrophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]butan-1-one
• PubChem CID: 4036060
• Molecular Formula: C29H30N6O4S
• Molecular Weight: 558.66 g/mol
• Exact Mass: 558.20
• IUPAC Name: 1-[4-(2-methoxyphenyl)piperazin-1-yl]-4-[[5-(4-nitrophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]butan-1-one
• SMILES: COc1ccccc1N1CCN(C(=O)CCCSc2nnc(-c3ccc([N+](=O)[O-])cc3)n2-c2ccccc2)CC1
• InChI: InChI=1S/C29H30N6O4S/c1-39-26-11-6-5-10-25(26)32-17-19-33(20-18-32)27(36)12-7-21-40-29-31-30-28(34(29)23-8-3-2-4-9-23)22-13-15-24(16-14-22)35(37)38/h2-6,8-11,13-16H,7,12,17-21H2,1H3
• InChIKey: MVBSSXCPDFMQOC-UHFFFAOYSA-N
• XLogP: 5.07
• TPSA: 106.63 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.66
LogP ≤ 5	5.07
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 1-[4-(2-methoxyphenyl)piperazin-1-yl]-4-[[5-(4-nitrophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]butan-1-one?

The IUPAC name of 1-[4-(2-methoxyphenyl)piperazin-1-yl]-4-[[5-(4-nitrophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]butan-1-one (CID 4036060) is 1-[4-(2-methoxyphenyl)piperazin-1-yl]-4-[[5-(4-nitrophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]butan-1-one.

What is the SMILES notation for 1-[4-(2-methoxyphenyl)piperazin-1-yl]-4-[[5-(4-nitrophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]butan-1-one?

The canonical SMILES for 1-[4-(2-methoxyphenyl)piperazin-1-yl]-4-[[5-(4-nitrophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]butan-1-one is COc1ccccc1N1CCN(C(=O)CCCSc2nnc(-c3ccc([N+](=O)[O-])cc3)n2-c2ccccc2)CC1.

What is the InChIKey of 1-[4-(2-methoxyphenyl)piperazin-1-yl]-4-[[5-(4-nitrophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]butan-1-one?

The InChIKey is MVBSSXCPDFMQOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N6O4S/c1-39-26-11-6-5-10-25(26)32-17-19-33(20-18-32)27(36)12-7-21-40-29-31-30-28(34(29)23-8-3-2-4-9-23)22-13-15-24(16-14-22)35(37)38/h2-6,8-11,13-16H,7,12,17-21H2,1H3.

What are the key properties of 1-[4-(2-methoxyphenyl)piperazin-1-yl]-4-[[5-(4-nitrophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]butan-1-one?

1-[4-(2-methoxyphenyl)piperazin-1-yl]-4-[[5-(4-nitrophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]butan-1-one has a molecular weight of 558.66 g/mol, XLogP of 5.07, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-(2-methoxyphenyl)piperazin-1-yl]-4-[[5-(4-nitrophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]butan-1-one is sourced from PubChem (CID 4036060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).