1-[4-[4-[[5-(3-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]butanoyl]-2-methylpiperazin-1-yl]-2,2-dimethylpropan-1-one

C29H37N5O3S — CID 42742705

About 1-[4-[4-[[5-(3-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]butanoyl]-2-methylpiperazin-1-yl]-2,2-dimethylpropan-1-one

1-[4-[4-[[5-(3-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]butanoyl]-2-methylpiperazin-1-yl]-2,2-dimethylpropan-1-one (PubChem CID 42742705) has the molecular formula C29H37N5O3S and a molecular weight of 535.71 g/mol. Its IUPAC name is 1-[4-[4-[[5-(3-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]butanoyl]-2-methylpiperazin-1-yl]-2,2-dimethylpropan-1-one.

Molecular Properties

• Compound Name: 1-[4-[4-[[5-(3-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]butanoyl]-2-methylpiperazin-1-yl]-2,2-dimethylpropan-1-one
• PubChem CID: 42742705
• Molecular Formula: C29H37N5O3S
• Molecular Weight: 535.71 g/mol
• Exact Mass: 535.26
• IUPAC Name: 1-[4-[4-[[5-(3-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]butanoyl]-2-methylpiperazin-1-yl]-2,2-dimethylpropan-1-one
• SMILES: COc1cccc(-c2nnc(SCCCC(=O)N3CCN(C(=O)C(C)(C)C)C(C)C3)n2-c2ccccc2)c1
• InChI: InChI=1S/C29H37N5O3S/c1-21-20-32(16-17-33(21)27(36)29(2,3)4)25(35)15-10-18-38-28-31-30-26(22-11-9-14-24(19-22)37-5)34(28)23-12-7-6-8-13-23/h6-9,11-14,19,21H,10,15-18,20H2,1-5H3
• InChIKey: QKHSHLINUKTMQB-UHFFFAOYSA-N
• XLogP: 4.92
• TPSA: 80.56 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.71
LogP ≤ 5	4.92
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[[5-(3-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]butanoyl]-2-methylpiperazin-1-yl]-2,2-dimethylpropan-1-one?

The IUPAC name of 1-[4-[4-[[5-(3-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]butanoyl]-2-methylpiperazin-1-yl]-2,2-dimethylpropan-1-one (CID 42742705) is 1-[4-[4-[[5-(3-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]butanoyl]-2-methylpiperazin-1-yl]-2,2-dimethylpropan-1-one.

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

The canonical SMILES for 1-[4-[4-[[5-(3-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]butanoyl]-2-methylpiperazin-1-yl]-2,2-dimethylpropan-1-one is COc1cccc(-c2nnc(SCCCC(=O)N3CCN(C(=O)C(C)(C)C)C(C)C3)n2-c2ccccc2)c1.

What is the InChIKey of 1-[4-[4-[[5-(3-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]butanoyl]-2-methylpiperazin-1-yl]-2,2-dimethylpropan-1-one?

The InChIKey is QKHSHLINUKTMQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37N5O3S/c1-21-20-32(16-17-33(21)27(36)29(2,3)4)25(35)15-10-18-38-28-31-30-26(22-11-9-14-24(19-22)37-5)34(28)23-12-7-6-8-13-23/h6-9,11-14,19,21H,10,15-18,20H2,1-5H3.

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

1-[4-[4-[[5-(3-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]butanoyl]-2-methylpiperazin-1-yl]-2,2-dimethylpropan-1-one has a molecular weight of 535.71 g/mol, XLogP of 4.92, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[4-[[5-(3-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]butanoyl]-2-methylpiperazin-1-yl]-2,2-dimethylpropan-1-one is sourced from PubChem (CID 42742705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).