4-[[5-(2-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-(3-methyl-4-propanoylpiperazin-1-yl)butan-1-one

C26H30ClN5O2S — CID 42742809

About 4-[[5-(2-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-(3-methyl-4-propanoylpiperazin-1-yl)butan-1-one

4-[[5-(2-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-(3-methyl-4-propanoylpiperazin-1-yl)butan-1-one (PubChem CID 42742809) has the molecular formula C26H30ClN5O2S and a molecular weight of 512.08 g/mol. Its IUPAC name is 4-[[5-(2-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-(3-methyl-4-propanoylpiperazin-1-yl)butan-1-one.

Molecular Properties

• Compound Name: 4-[[5-(2-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-(3-methyl-4-propanoylpiperazin-1-yl)butan-1-one
• PubChem CID: 42742809
• Molecular Formula: C26H30ClN5O2S
• Molecular Weight: 512.08 g/mol
• Exact Mass: 511.18
• IUPAC Name: 4-[[5-(2-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-(3-methyl-4-propanoylpiperazin-1-yl)butan-1-one
• SMILES: CCC(=O)N1CCN(C(=O)CCCSc2nnc(-c3ccccc3Cl)n2-c2ccccc2)CC1C
• InChI: InChI=1S/C26H30ClN5O2S/c1-3-23(33)31-16-15-30(18-19(31)2)24(34)14-9-17-35-26-29-28-25(21-12-7-8-13-22(21)27)32(26)20-10-5-4-6-11-20/h4-8,10-13,19H,3,9,14-18H2,1-2H3
• InChIKey: MVKKEYZHIIHTDZ-UHFFFAOYSA-N
• XLogP: 4.93
• TPSA: 71.33 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.08
LogP ≤ 5	4.93
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[[5-(2-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-(3-methyl-4-propanoylpiperazin-1-yl)butan-1-one?

The IUPAC name of 4-[[5-(2-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-(3-methyl-4-propanoylpiperazin-1-yl)butan-1-one (CID 42742809) is 4-[[5-(2-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-(3-methyl-4-propanoylpiperazin-1-yl)butan-1-one.

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

The canonical SMILES for 4-[[5-(2-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-(3-methyl-4-propanoylpiperazin-1-yl)butan-1-one is CCC(=O)N1CCN(C(=O)CCCSc2nnc(-c3ccccc3Cl)n2-c2ccccc2)CC1C.

What is the InChIKey of 4-[[5-(2-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-(3-methyl-4-propanoylpiperazin-1-yl)butan-1-one?

The InChIKey is MVKKEYZHIIHTDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30ClN5O2S/c1-3-23(33)31-16-15-30(18-19(31)2)24(34)14-9-17-35-26-29-28-25(21-12-7-8-13-22(21)27)32(26)20-10-5-4-6-11-20/h4-8,10-13,19H,3,9,14-18H2,1-2H3.

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

4-[[5-(2-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-(3-methyl-4-propanoylpiperazin-1-yl)butan-1-one has a molecular weight of 512.08 g/mol, XLogP of 4.93, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[5-(2-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-(3-methyl-4-propanoylpiperazin-1-yl)butan-1-one is sourced from PubChem (CID 42742809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).