1-methyl-4-[8-[2-[3-methyl-5-(4-phenylphenyl)-1,2,4-triazol-4-yl]phenoxy]octyl]piperazine

C34H43N5O — CID 10165683

About 1-methyl-4-[8-[2-[3-methyl-5-(4-phenylphenyl)-1,2,4-triazol-4-yl]phenoxy]octyl]piperazine

1-methyl-4-[8-[2-[3-methyl-5-(4-phenylphenyl)-1,2,4-triazol-4-yl]phenoxy]octyl]piperazine (PubChem CID 10165683) has the molecular formula C34H43N5O and a molecular weight of 537.75 g/mol. Its IUPAC name is 1-methyl-4-[8-[2-[3-methyl-5-(4-phenylphenyl)-1,2,4-triazol-4-yl]phenoxy]octyl]piperazine.

Molecular Properties

• Compound Name: 1-methyl-4-[8-[2-[3-methyl-5-(4-phenylphenyl)-1,2,4-triazol-4-yl]phenoxy]octyl]piperazine
• PubChem CID: 10165683
• Molecular Formula: C34H43N5O
• Molecular Weight: 537.75 g/mol
• Exact Mass: 537.35
• IUPAC Name: 1-methyl-4-[8-[2-[3-methyl-5-(4-phenylphenyl)-1,2,4-triazol-4-yl]phenoxy]octyl]piperazine
• SMILES: Cc1nnc(-c2ccc(-c3ccccc3)cc2)n1-c1ccccc1OCCCCCCCCN1CCN(C)CC1
• InChI: InChI=1S/C34H43N5O/c1-28-35-36-34(31-20-18-30(19-21-31)29-14-8-7-9-15-29)39(28)32-16-10-11-17-33(32)40-27-13-6-4-3-5-12-22-38-25-23-37(2)24-26-38/h7-11,14-21H,3-6,12-13,22-27H2,1-2H3
• InChIKey: LDNWUKVFPZRPRN-UHFFFAOYSA-N
• XLogP: 6.88
• TPSA: 46.42 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	537.75
LogP ≤ 5	6.88
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-[8-[2-[3-methyl-5-(4-phenylphenyl)-1,2,4-triazol-4-yl]phenoxy]octyl]piperazine?

The IUPAC name of 1-methyl-4-[8-[2-[3-methyl-5-(4-phenylphenyl)-1,2,4-triazol-4-yl]phenoxy]octyl]piperazine (CID 10165683) is 1-methyl-4-[8-[2-[3-methyl-5-(4-phenylphenyl)-1,2,4-triazol-4-yl]phenoxy]octyl]piperazine.

What is the SMILES notation for 1-methyl-4-[8-[2-[3-methyl-5-(4-phenylphenyl)-1,2,4-triazol-4-yl]phenoxy]octyl]piperazine?

The canonical SMILES for 1-methyl-4-[8-[2-[3-methyl-5-(4-phenylphenyl)-1,2,4-triazol-4-yl]phenoxy]octyl]piperazine is Cc1nnc(-c2ccc(-c3ccccc3)cc2)n1-c1ccccc1OCCCCCCCCN1CCN(C)CC1.

What is the InChIKey of 1-methyl-4-[8-[2-[3-methyl-5-(4-phenylphenyl)-1,2,4-triazol-4-yl]phenoxy]octyl]piperazine?

The InChIKey is LDNWUKVFPZRPRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H43N5O/c1-28-35-36-34(31-20-18-30(19-21-31)29-14-8-7-9-15-29)39(28)32-16-10-11-17-33(32)40-27-13-6-4-3-5-12-22-38-25-23-37(2)24-26-38/h7-11,14-21H,3-6,12-13,22-27H2,1-2H3.

What are the key properties of 1-methyl-4-[8-[2-[3-methyl-5-(4-phenylphenyl)-1,2,4-triazol-4-yl]phenoxy]octyl]piperazine?

1-methyl-4-[8-[2-[3-methyl-5-(4-phenylphenyl)-1,2,4-triazol-4-yl]phenoxy]octyl]piperazine has a molecular weight of 537.75 g/mol, XLogP of 6.88, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-methyl-4-[8-[2-[3-methyl-5-(4-phenylphenyl)-1,2,4-triazol-4-yl]phenoxy]octyl]piperazine is sourced from PubChem (CID 10165683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).