1-[4-[4-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]butanoyl]-2-methylpiperazin-1-yl]hexan-1-one

C29H37N5O2S — CID 4314520

About 1-[4-[4-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]butanoyl]-2-methylpiperazin-1-yl]hexan-1-one

1-[4-[4-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]butanoyl]-2-methylpiperazin-1-yl]hexan-1-one (PubChem CID 4314520) has the molecular formula C29H37N5O2S and a molecular weight of 519.72 g/mol. Its IUPAC name is 1-[4-[4-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]butanoyl]-2-methylpiperazin-1-yl]hexan-1-one.

Molecular Properties

• Compound Name: 1-[4-[4-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]butanoyl]-2-methylpiperazin-1-yl]hexan-1-one
• PubChem CID: 4314520
• Molecular Formula: C29H37N5O2S
• Molecular Weight: 519.72 g/mol
• Exact Mass: 519.27
• IUPAC Name: 1-[4-[4-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]butanoyl]-2-methylpiperazin-1-yl]hexan-1-one
• SMILES: CCCCCC(=O)N1CCN(C(=O)CCCSc2nnc(-c3ccccc3)n2-c2ccccc2)CC1C
• InChI: InChI=1S/C29H37N5O2S/c1-3-4-7-17-27(36)33-20-19-32(22-23(33)2)26(35)18-12-21-37-29-31-30-28(24-13-8-5-9-14-24)34(29)25-15-10-6-11-16-25/h5-6,8-11,13-16,23H,3-4,7,12,17-22H2,1-2H3
• InChIKey: PXXCBRZUXSXZHA-UHFFFAOYSA-N
• XLogP: 5.45
• TPSA: 71.33 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	519.72
LogP ≤ 5	5.45
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-[4-[4-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]butanoyl]-2-methylpiperazin-1-yl]hexan-1-one?

The IUPAC name of 1-[4-[4-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]butanoyl]-2-methylpiperazin-1-yl]hexan-1-one (CID 4314520) is 1-[4-[4-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]butanoyl]-2-methylpiperazin-1-yl]hexan-1-one.

What is the SMILES notation for 1-[4-[4-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]butanoyl]-2-methylpiperazin-1-yl]hexan-1-one?

The canonical SMILES for 1-[4-[4-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]butanoyl]-2-methylpiperazin-1-yl]hexan-1-one is CCCCCC(=O)N1CCN(C(=O)CCCSc2nnc(-c3ccccc3)n2-c2ccccc2)CC1C.

What is the InChIKey of 1-[4-[4-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]butanoyl]-2-methylpiperazin-1-yl]hexan-1-one?

The InChIKey is PXXCBRZUXSXZHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37N5O2S/c1-3-4-7-17-27(36)33-20-19-32(22-23(33)2)26(35)18-12-21-37-29-31-30-28(24-13-8-5-9-14-24)34(29)25-15-10-6-11-16-25/h5-6,8-11,13-16,23H,3-4,7,12,17-22H2,1-2H3.

What are the key properties of 1-[4-[4-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]butanoyl]-2-methylpiperazin-1-yl]hexan-1-one?

1-[4-[4-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]butanoyl]-2-methylpiperazin-1-yl]hexan-1-one has a molecular weight of 519.72 g/mol, XLogP of 5.45, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[4-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]butanoyl]-2-methylpiperazin-1-yl]hexan-1-one is sourced from PubChem (CID 4314520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).