2-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-5-[1-(methoxymethoxy)ethyl]-4-(2-phenoxyethyl)-1,2,4-triazol-3-one

C27H36ClN5O4 — CID 71750093

About 2-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-5-[1-(methoxymethoxy)ethyl]-4-(2-phenoxyethyl)-1,2,4-triazol-3-one

2-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-5-[1-(methoxymethoxy)ethyl]-4-(2-phenoxyethyl)-1,2,4-triazol-3-one (PubChem CID 71750093) has the molecular formula C27H36ClN5O4 and a molecular weight of 530.07 g/mol. Its IUPAC name is 2-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-5-[1-(methoxymethoxy)ethyl]-4-(2-phenoxyethyl)-1,2,4-triazol-3-one.

Molecular Properties

• Compound Name: 2-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-5-[1-(methoxymethoxy)ethyl]-4-(2-phenoxyethyl)-1,2,4-triazol-3-one
• PubChem CID: 71750093
• Molecular Formula: C27H36ClN5O4
• Molecular Weight: 530.07 g/mol
• Exact Mass: 529.25
• IUPAC Name: 2-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-5-[1-(methoxymethoxy)ethyl]-4-(2-phenoxyethyl)-1,2,4-triazol-3-one
• SMILES: COCOC(C)c1nn(CCCN2CCN(c3cccc(Cl)c3)CC2)c(=O)n1CCOc1ccccc1
• InChI: InChI=1S/C27H36ClN5O4/c1-22(37-21-35-2)26-29-33(27(34)32(26)18-19-36-25-10-4-3-5-11-25)13-7-12-30-14-16-31(17-15-30)24-9-6-8-23(28)20-24/h3-6,8-11,20,22H,7,12-19,21H2,1-2H3
• InChIKey: KGMZBWNECBSLAH-UHFFFAOYSA-N
• XLogP: 3.67
• TPSA: 73.99 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.07
LogP ≤ 5	3.67
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-5-[1-(methoxymethoxy)ethyl]-4-(2-phenoxyethyl)-1,2,4-triazol-3-one?

The IUPAC name of 2-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-5-[1-(methoxymethoxy)ethyl]-4-(2-phenoxyethyl)-1,2,4-triazol-3-one (CID 71750093) is 2-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-5-[1-(methoxymethoxy)ethyl]-4-(2-phenoxyethyl)-1,2,4-triazol-3-one.

What is the SMILES notation for 2-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-5-[1-(methoxymethoxy)ethyl]-4-(2-phenoxyethyl)-1,2,4-triazol-3-one?

The canonical SMILES for 2-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-5-[1-(methoxymethoxy)ethyl]-4-(2-phenoxyethyl)-1,2,4-triazol-3-one is COCOC(C)c1nn(CCCN2CCN(c3cccc(Cl)c3)CC2)c(=O)n1CCOc1ccccc1.

What is the InChIKey of 2-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-5-[1-(methoxymethoxy)ethyl]-4-(2-phenoxyethyl)-1,2,4-triazol-3-one?

The InChIKey is KGMZBWNECBSLAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36ClN5O4/c1-22(37-21-35-2)26-29-33(27(34)32(26)18-19-36-25-10-4-3-5-11-25)13-7-12-30-14-16-31(17-15-30)24-9-6-8-23(28)20-24/h3-6,8-11,20,22H,7,12-19,21H2,1-2H3.

What are the key properties of 2-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-5-[1-(methoxymethoxy)ethyl]-4-(2-phenoxyethyl)-1,2,4-triazol-3-one?

2-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-5-[1-(methoxymethoxy)ethyl]-4-(2-phenoxyethyl)-1,2,4-triazol-3-one has a molecular weight of 530.07 g/mol, XLogP of 3.67, 13 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-5-[1-(methoxymethoxy)ethyl]-4-(2-phenoxyethyl)-1,2,4-triazol-3-one is sourced from PubChem (CID 71750093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).