4-[4-[4-(4-methoxyphenyl)piperazin-1-yl]phenyl]-2-pentan-3-yl-1,2,4-triazol-3-one;2-[(2-phenyl-1,3-dioxolan-2-yl)methyl]triazole

C36H44N8O4 — CID 145098571

About 4-[4-[4-(4-methoxyphenyl)piperazin-1-yl]phenyl]-2-pentan-3-yl-1,2,4-triazol-3-one;2-[(2-phenyl-1,3-dioxolan-2-yl)methyl]triazole

4-[4-[4-(4-methoxyphenyl)piperazin-1-yl]phenyl]-2-pentan-3-yl-1,2,4-triazol-3-one;2-[(2-phenyl-1,3-dioxolan-2-yl)methyl]triazole (PubChem CID 145098571) has the molecular formula C36H44N8O4 and a molecular weight of 652.80 g/mol. Its IUPAC name is 4-[4-[4-(4-methoxyphenyl)piperazin-1-yl]phenyl]-2-pentan-3-yl-1,2,4-triazol-3-one;2-[(2-phenyl-1,3-dioxolan-2-yl)methyl]triazole.

Molecular Properties

• Compound Name: 4-[4-[4-(4-methoxyphenyl)piperazin-1-yl]phenyl]-2-pentan-3-yl-1,2,4-triazol-3-one;2-[(2-phenyl-1,3-dioxolan-2-yl)methyl]triazole
• PubChem CID: 145098571
• Molecular Formula: C36H44N8O4
• Molecular Weight: 652.80 g/mol
• Exact Mass: 652.35
• IUPAC Name: 4-[4-[4-(4-methoxyphenyl)piperazin-1-yl]phenyl]-2-pentan-3-yl-1,2,4-triazol-3-one;2-[(2-phenyl-1,3-dioxolan-2-yl)methyl]triazole
• SMILES: CCC(CC)n1ncn(-c2ccc(N3CCN(c4ccc(OC)cc4)CC3)cc2)c1=O.c1ccc(C2(Cn3nccn3)OCCO2)cc1
• InChI: InChI=1S/C24H31N5O2.C12H13N3O2/c1-4-19(5-2)29-24(30)28(18-25-29)22-8-6-20(7-9-22)26-14-16-27(17-15-26)21-10-12-23(31-3)13-11-21;1-2-4-11(5-3-1)12(16-8-9-17-12)10-15-13-6-7-14-15/h6-13,18-19H,4-5,14-17H2,1-3H3;1-7H,8-10H2
• InChIKey: MDKBEBMELZAOMI-UHFFFAOYSA-N
• XLogP: 4.91
• TPSA: 104.70 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	652.80
LogP ≤ 5	4.91
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-(4-methoxyphenyl)piperazin-1-yl]phenyl]-2-pentan-3-yl-1,2,4-triazol-3-one;2-[(2-phenyl-1,3-dioxolan-2-yl)methyl]triazole?

The IUPAC name of 4-[4-[4-(4-methoxyphenyl)piperazin-1-yl]phenyl]-2-pentan-3-yl-1,2,4-triazol-3-one;2-[(2-phenyl-1,3-dioxolan-2-yl)methyl]triazole (CID 145098571) is 4-[4-[4-(4-methoxyphenyl)piperazin-1-yl]phenyl]-2-pentan-3-yl-1,2,4-triazol-3-one;2-[(2-phenyl-1,3-dioxolan-2-yl)methyl]triazole.

What is the SMILES notation for 4-[4-[4-(4-methoxyphenyl)piperazin-1-yl]phenyl]-2-pentan-3-yl-1,2,4-triazol-3-one;2-[(2-phenyl-1,3-dioxolan-2-yl)methyl]triazole?

The canonical SMILES for 4-[4-[4-(4-methoxyphenyl)piperazin-1-yl]phenyl]-2-pentan-3-yl-1,2,4-triazol-3-one;2-[(2-phenyl-1,3-dioxolan-2-yl)methyl]triazole is CCC(CC)n1ncn(-c2ccc(N3CCN(c4ccc(OC)cc4)CC3)cc2)c1=O.c1ccc(C2(Cn3nccn3)OCCO2)cc1.

What is the InChIKey of 4-[4-[4-(4-methoxyphenyl)piperazin-1-yl]phenyl]-2-pentan-3-yl-1,2,4-triazol-3-one;2-[(2-phenyl-1,3-dioxolan-2-yl)methyl]triazole?

The InChIKey is MDKBEBMELZAOMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N5O2.C12H13N3O2/c1-4-19(5-2)29-24(30)28(18-25-29)22-8-6-20(7-9-22)26-14-16-27(17-15-26)21-10-12-23(31-3)13-11-21;1-2-4-11(5-3-1)12(16-8-9-17-12)10-15-13-6-7-14-15/h6-13,18-19H,4-5,14-17H2,1-3H3;1-7H,8-10H2.

What are the key properties of 4-[4-[4-(4-methoxyphenyl)piperazin-1-yl]phenyl]-2-pentan-3-yl-1,2,4-triazol-3-one;2-[(2-phenyl-1,3-dioxolan-2-yl)methyl]triazole?

4-[4-[4-(4-methoxyphenyl)piperazin-1-yl]phenyl]-2-pentan-3-yl-1,2,4-triazol-3-one;2-[(2-phenyl-1,3-dioxolan-2-yl)methyl]triazole has a molecular weight of 652.80 g/mol, XLogP of 4.91, 10 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[4-(4-methoxyphenyl)piperazin-1-yl]phenyl]-2-pentan-3-yl-1,2,4-triazol-3-one;2-[(2-phenyl-1,3-dioxolan-2-yl)methyl]triazole is sourced from PubChem (CID 145098571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).