1-methyl-4-[6-[2-[3-methyl-5-(4-phenylphenyl)-1,2,4-triazol-4-yl]phenoxy]hexyl]piperazine

C32H39N5O — CID 10164478

About 1-methyl-4-[6-[2-[3-methyl-5-(4-phenylphenyl)-1,2,4-triazol-4-yl]phenoxy]hexyl]piperazine

1-methyl-4-[6-[2-[3-methyl-5-(4-phenylphenyl)-1,2,4-triazol-4-yl]phenoxy]hexyl]piperazine (PubChem CID 10164478) has the molecular formula C32H39N5O and a molecular weight of 509.70 g/mol. Its IUPAC name is 1-methyl-4-[6-[2-[3-methyl-5-(4-phenylphenyl)-1,2,4-triazol-4-yl]phenoxy]hexyl]piperazine.

Molecular Properties

• Compound Name: 1-methyl-4-[6-[2-[3-methyl-5-(4-phenylphenyl)-1,2,4-triazol-4-yl]phenoxy]hexyl]piperazine
• PubChem CID: 10164478
• Molecular Formula: C32H39N5O
• Molecular Weight: 509.70 g/mol
• Exact Mass: 509.32
• IUPAC Name: 1-methyl-4-[6-[2-[3-methyl-5-(4-phenylphenyl)-1,2,4-triazol-4-yl]phenoxy]hexyl]piperazine
• SMILES: Cc1nnc(-c2ccc(-c3ccccc3)cc2)n1-c1ccccc1OCCCCCCN1CCN(C)CC1
• InChI: InChI=1S/C32H39N5O/c1-26-33-34-32(29-18-16-28(17-19-29)27-12-6-5-7-13-27)37(26)30-14-8-9-15-31(30)38-25-11-4-3-10-20-36-23-21-35(2)22-24-36/h5-9,12-19H,3-4,10-11,20-25H2,1-2H3
• InChIKey: NICLGLCYSXNRKC-UHFFFAOYSA-N
• XLogP: 6.10
• TPSA: 46.42 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	509.70
LogP ≤ 5	6.10
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-[6-[2-[3-methyl-5-(4-phenylphenyl)-1,2,4-triazol-4-yl]phenoxy]hexyl]piperazine?

The IUPAC name of 1-methyl-4-[6-[2-[3-methyl-5-(4-phenylphenyl)-1,2,4-triazol-4-yl]phenoxy]hexyl]piperazine (CID 10164478) is 1-methyl-4-[6-[2-[3-methyl-5-(4-phenylphenyl)-1,2,4-triazol-4-yl]phenoxy]hexyl]piperazine.

What is the SMILES notation for 1-methyl-4-[6-[2-[3-methyl-5-(4-phenylphenyl)-1,2,4-triazol-4-yl]phenoxy]hexyl]piperazine?

The canonical SMILES for 1-methyl-4-[6-[2-[3-methyl-5-(4-phenylphenyl)-1,2,4-triazol-4-yl]phenoxy]hexyl]piperazine is Cc1nnc(-c2ccc(-c3ccccc3)cc2)n1-c1ccccc1OCCCCCCN1CCN(C)CC1.

What is the InChIKey of 1-methyl-4-[6-[2-[3-methyl-5-(4-phenylphenyl)-1,2,4-triazol-4-yl]phenoxy]hexyl]piperazine?

The InChIKey is NICLGLCYSXNRKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H39N5O/c1-26-33-34-32(29-18-16-28(17-19-29)27-12-6-5-7-13-27)37(26)30-14-8-9-15-31(30)38-25-11-4-3-10-20-36-23-21-35(2)22-24-36/h5-9,12-19H,3-4,10-11,20-25H2,1-2H3.

What are the key properties of 1-methyl-4-[6-[2-[3-methyl-5-(4-phenylphenyl)-1,2,4-triazol-4-yl]phenoxy]hexyl]piperazine?

1-methyl-4-[6-[2-[3-methyl-5-(4-phenylphenyl)-1,2,4-triazol-4-yl]phenoxy]hexyl]piperazine has a molecular weight of 509.70 g/mol, XLogP of 6.10, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-methyl-4-[6-[2-[3-methyl-5-(4-phenylphenyl)-1,2,4-triazol-4-yl]phenoxy]hexyl]piperazine is sourced from PubChem (CID 10164478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).