1-methyl-4-[10-[2-[3-methyl-5-(4-phenylphenyl)-1,2,4-triazol-4-yl]phenoxy]decyl]piperazine

C36H47N5O — CID 10929819

About 1-methyl-4-[10-[2-[3-methyl-5-(4-phenylphenyl)-1,2,4-triazol-4-yl]phenoxy]decyl]piperazine

1-methyl-4-[10-[2-[3-methyl-5-(4-phenylphenyl)-1,2,4-triazol-4-yl]phenoxy]decyl]piperazine (PubChem CID 10929819) has the molecular formula C36H47N5O and a molecular weight of 565.81 g/mol. Its IUPAC name is 1-methyl-4-[10-[2-[3-methyl-5-(4-phenylphenyl)-1,2,4-triazol-4-yl]phenoxy]decyl]piperazine.

Molecular Properties

• Compound Name: 1-methyl-4-[10-[2-[3-methyl-5-(4-phenylphenyl)-1,2,4-triazol-4-yl]phenoxy]decyl]piperazine
• PubChem CID: 10929819
• Molecular Formula: C36H47N5O
• Molecular Weight: 565.81 g/mol
• Exact Mass: 565.38
• IUPAC Name: 1-methyl-4-[10-[2-[3-methyl-5-(4-phenylphenyl)-1,2,4-triazol-4-yl]phenoxy]decyl]piperazine
• SMILES: Cc1nnc(-c2ccc(-c3ccccc3)cc2)n1-c1ccccc1OCCCCCCCCCCN1CCN(C)CC1
• InChI: InChI=1S/C36H47N5O/c1-30-37-38-36(33-22-20-32(21-23-33)31-16-10-9-11-17-31)41(30)34-18-12-13-19-35(34)42-29-15-8-6-4-3-5-7-14-24-40-27-25-39(2)26-28-40/h9-13,16-23H,3-8,14-15,24-29H2,1-2H3
• InChIKey: ZXBPJUYRBLIWDN-UHFFFAOYSA-N
• XLogP: 7.66
• TPSA: 46.42 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 15
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	565.81
LogP ≤ 5	7.66
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 1-methyl-4-[10-[2-[3-methyl-5-(4-phenylphenyl)-1,2,4-triazol-4-yl]phenoxy]decyl]piperazine?

The IUPAC name of 1-methyl-4-[10-[2-[3-methyl-5-(4-phenylphenyl)-1,2,4-triazol-4-yl]phenoxy]decyl]piperazine (CID 10929819) is 1-methyl-4-[10-[2-[3-methyl-5-(4-phenylphenyl)-1,2,4-triazol-4-yl]phenoxy]decyl]piperazine.

What is the SMILES notation for 1-methyl-4-[10-[2-[3-methyl-5-(4-phenylphenyl)-1,2,4-triazol-4-yl]phenoxy]decyl]piperazine?

The canonical SMILES for 1-methyl-4-[10-[2-[3-methyl-5-(4-phenylphenyl)-1,2,4-triazol-4-yl]phenoxy]decyl]piperazine is Cc1nnc(-c2ccc(-c3ccccc3)cc2)n1-c1ccccc1OCCCCCCCCCCN1CCN(C)CC1.

What is the InChIKey of 1-methyl-4-[10-[2-[3-methyl-5-(4-phenylphenyl)-1,2,4-triazol-4-yl]phenoxy]decyl]piperazine?

The InChIKey is ZXBPJUYRBLIWDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H47N5O/c1-30-37-38-36(33-22-20-32(21-23-33)31-16-10-9-11-17-31)41(30)34-18-12-13-19-35(34)42-29-15-8-6-4-3-5-7-14-24-40-27-25-39(2)26-28-40/h9-13,16-23H,3-8,14-15,24-29H2,1-2H3.

What are the key properties of 1-methyl-4-[10-[2-[3-methyl-5-(4-phenylphenyl)-1,2,4-triazol-4-yl]phenoxy]decyl]piperazine?

1-methyl-4-[10-[2-[3-methyl-5-(4-phenylphenyl)-1,2,4-triazol-4-yl]phenoxy]decyl]piperazine has a molecular weight of 565.81 g/mol, XLogP of 7.66, 15 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-methyl-4-[10-[2-[3-methyl-5-(4-phenylphenyl)-1,2,4-triazol-4-yl]phenoxy]decyl]piperazine is sourced from PubChem (CID 10929819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).