1-[4-[2-[[5-(3-methoxyphenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-2-methylpiperazin-1-yl]octan-1-one

C31H41N5O4S — CID 4029786

About 1-[4-[2-[[5-(3-methoxyphenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-2-methylpiperazin-1-yl]octan-1-one

1-[4-[2-[[5-(3-methoxyphenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-2-methylpiperazin-1-yl]octan-1-one (PubChem CID 4029786) has the molecular formula C31H41N5O4S and a molecular weight of 579.77 g/mol. Its IUPAC name is 1-[4-[2-[[5-(3-methoxyphenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-2-methylpiperazin-1-yl]octan-1-one.

Molecular Properties

• Compound Name: 1-[4-[2-[[5-(3-methoxyphenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-2-methylpiperazin-1-yl]octan-1-one
• PubChem CID: 4029786
• Molecular Formula: C31H41N5O4S
• Molecular Weight: 579.77 g/mol
• Exact Mass: 579.29
• IUPAC Name: 1-[4-[2-[[5-(3-methoxyphenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-2-methylpiperazin-1-yl]octan-1-one
• SMILES: CCCCCCCC(=O)N1CCN(C(=O)CSc2nnc(-c3cccc(OC)c3)n2-c2ccc(OC)cc2)CC1C
• InChI: InChI=1S/C31H41N5O4S/c1-5-6-7-8-9-13-28(37)35-19-18-34(21-23(35)2)29(38)22-41-31-33-32-30(24-11-10-12-27(20-24)40-4)36(31)25-14-16-26(39-3)17-15-25/h10-12,14-17,20,23H,5-9,13,18-19,21-22H2,1-4H3
• InChIKey: KQRFFXDPHNDDJH-UHFFFAOYSA-N
• XLogP: 5.46
• TPSA: 89.79 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	579.77
LogP ≤ 5	5.46
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-[[5-(3-methoxyphenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-2-methylpiperazin-1-yl]octan-1-one?

The IUPAC name of 1-[4-[2-[[5-(3-methoxyphenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-2-methylpiperazin-1-yl]octan-1-one (CID 4029786) is 1-[4-[2-[[5-(3-methoxyphenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-2-methylpiperazin-1-yl]octan-1-one.

What is the SMILES notation for 1-[4-[2-[[5-(3-methoxyphenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-2-methylpiperazin-1-yl]octan-1-one?

The canonical SMILES for 1-[4-[2-[[5-(3-methoxyphenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-2-methylpiperazin-1-yl]octan-1-one is CCCCCCCC(=O)N1CCN(C(=O)CSc2nnc(-c3cccc(OC)c3)n2-c2ccc(OC)cc2)CC1C.

What is the InChIKey of 1-[4-[2-[[5-(3-methoxyphenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-2-methylpiperazin-1-yl]octan-1-one?

The InChIKey is KQRFFXDPHNDDJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H41N5O4S/c1-5-6-7-8-9-13-28(37)35-19-18-34(21-23(35)2)29(38)22-41-31-33-32-30(24-11-10-12-27(20-24)40-4)36(31)25-14-16-26(39-3)17-15-25/h10-12,14-17,20,23H,5-9,13,18-19,21-22H2,1-4H3.

What are the key properties of 1-[4-[2-[[5-(3-methoxyphenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-2-methylpiperazin-1-yl]octan-1-one?

1-[4-[2-[[5-(3-methoxyphenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-2-methylpiperazin-1-yl]octan-1-one has a molecular weight of 579.77 g/mol, XLogP of 5.46, 13 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[2-[[5-(3-methoxyphenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-2-methylpiperazin-1-yl]octan-1-one is sourced from PubChem (CID 4029786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).