1-[4-[4-[[4-(4-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]butanoyl]-2-methylpiperazin-1-yl]tetradecan-1-one

C38H55N5O3S — CID 4287272

About 1-[4-[4-[[4-(4-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]butanoyl]-2-methylpiperazin-1-yl]tetradecan-1-one

1-[4-[4-[[4-(4-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]butanoyl]-2-methylpiperazin-1-yl]tetradecan-1-one (PubChem CID 4287272) has the molecular formula C38H55N5O3S and a molecular weight of 661.96 g/mol. Its IUPAC name is 1-[4-[4-[[4-(4-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]butanoyl]-2-methylpiperazin-1-yl]tetradecan-1-one.

Molecular Properties

• Compound Name: 1-[4-[4-[[4-(4-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]butanoyl]-2-methylpiperazin-1-yl]tetradecan-1-one
• PubChem CID: 4287272
• Molecular Formula: C38H55N5O3S
• Molecular Weight: 661.96 g/mol
• Exact Mass: 661.40
• IUPAC Name: 1-[4-[4-[[4-(4-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]butanoyl]-2-methylpiperazin-1-yl]tetradecan-1-one
• SMILES: CCCCCCCCCCCCCC(=O)N1CCN(C(=O)CCCSc2nnc(-c3ccccc3)n2-c2ccc(OC)cc2)CC1C
• InChI: InChI=1S/C38H55N5O3S/c1-4-5-6-7-8-9-10-11-12-13-17-21-36(45)42-28-27-41(30-31(42)2)35(44)22-18-29-47-38-40-39-37(32-19-15-14-16-20-32)43(38)33-23-25-34(46-3)26-24-33/h14-16,19-20,23-26,31H,4-13,17-18,21-22,27-30H2,1-3H3
• InChIKey: DNVQNOTXSHFHSV-UHFFFAOYSA-N
• XLogP: 8.58
• TPSA: 80.56 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 20
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	661.96
LogP ≤ 5	8.58
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

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-(4-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]butanoyl]-2-methylpiperazin-1-yl]tetradecan-1-one?

The IUPAC name of 1-[4-[4-[[4-(4-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]butanoyl]-2-methylpiperazin-1-yl]tetradecan-1-one (CID 4287272) is 1-[4-[4-[[4-(4-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]butanoyl]-2-methylpiperazin-1-yl]tetradecan-1-one.

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

The canonical SMILES for 1-[4-[4-[[4-(4-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]butanoyl]-2-methylpiperazin-1-yl]tetradecan-1-one is CCCCCCCCCCCCCC(=O)N1CCN(C(=O)CCCSc2nnc(-c3ccccc3)n2-c2ccc(OC)cc2)CC1C.

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

The InChIKey is DNVQNOTXSHFHSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H55N5O3S/c1-4-5-6-7-8-9-10-11-12-13-17-21-36(45)42-28-27-41(30-31(42)2)35(44)22-18-29-47-38-40-39-37(32-19-15-14-16-20-32)43(38)33-23-25-34(46-3)26-24-33/h14-16,19-20,23-26,31H,4-13,17-18,21-22,27-30H2,1-3H3.

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

1-[4-[4-[[4-(4-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]butanoyl]-2-methylpiperazin-1-yl]tetradecan-1-one has a molecular weight of 661.96 g/mol, XLogP of 8.58, 20 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[4-[[4-(4-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]butanoyl]-2-methylpiperazin-1-yl]tetradecan-1-one is sourced from PubChem (CID 4287272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).