4-[[5-(furan-2-yl)-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[3-methyl-4-(4-pentylbenzoyl)piperazin-1-yl]butan-1-one

C34H41N5O3S — CID 5042640

About 4-[[5-(furan-2-yl)-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[3-methyl-4-(4-pentylbenzoyl)piperazin-1-yl]butan-1-one

4-[[5-(furan-2-yl)-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[3-methyl-4-(4-pentylbenzoyl)piperazin-1-yl]butan-1-one (PubChem CID 5042640) has the molecular formula C34H41N5O3S and a molecular weight of 599.80 g/mol. Its IUPAC name is 4-[[5-(furan-2-yl)-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[3-methyl-4-(4-pentylbenzoyl)piperazin-1-yl]butan-1-one.

Molecular Properties

• Compound Name: 4-[[5-(furan-2-yl)-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[3-methyl-4-(4-pentylbenzoyl)piperazin-1-yl]butan-1-one
• PubChem CID: 5042640
• Molecular Formula: C34H41N5O3S
• Molecular Weight: 599.80 g/mol
• Exact Mass: 599.29
• IUPAC Name: 4-[[5-(furan-2-yl)-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[3-methyl-4-(4-pentylbenzoyl)piperazin-1-yl]butan-1-one
• SMILES: CCCCCc1ccc(C(=O)N2CCN(C(=O)CCCSc3nnc(-c4ccco4)n3-c3ccccc3C)CC2C)cc1
• InChI: InChI=1S/C34H41N5O3S/c1-4-5-6-12-27-16-18-28(19-17-27)33(41)38-21-20-37(24-26(38)3)31(40)15-10-23-43-34-36-35-32(30-14-9-22-42-30)39(34)29-13-8-7-11-25(29)2/h7-9,11,13-14,16-19,22,26H,4-6,10,12,15,20-21,23-24H2,1-3H3
• InChIKey: NSODHQJRACMHEC-UHFFFAOYSA-N
• XLogP: 6.81
• TPSA: 84.47 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	599.80
LogP ≤ 5	6.81
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 4-[[5-(furan-2-yl)-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[3-methyl-4-(4-pentylbenzoyl)piperazin-1-yl]butan-1-one?

The IUPAC name of 4-[[5-(furan-2-yl)-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[3-methyl-4-(4-pentylbenzoyl)piperazin-1-yl]butan-1-one (CID 5042640) is 4-[[5-(furan-2-yl)-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[3-methyl-4-(4-pentylbenzoyl)piperazin-1-yl]butan-1-one.

What is the SMILES notation for 4-[[5-(furan-2-yl)-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[3-methyl-4-(4-pentylbenzoyl)piperazin-1-yl]butan-1-one?

The canonical SMILES for 4-[[5-(furan-2-yl)-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[3-methyl-4-(4-pentylbenzoyl)piperazin-1-yl]butan-1-one is CCCCCc1ccc(C(=O)N2CCN(C(=O)CCCSc3nnc(-c4ccco4)n3-c3ccccc3C)CC2C)cc1.

What is the InChIKey of 4-[[5-(furan-2-yl)-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[3-methyl-4-(4-pentylbenzoyl)piperazin-1-yl]butan-1-one?

The InChIKey is NSODHQJRACMHEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H41N5O3S/c1-4-5-6-12-27-16-18-28(19-17-27)33(41)38-21-20-37(24-26(38)3)31(40)15-10-23-43-34-36-35-32(30-14-9-22-42-30)39(34)29-13-8-7-11-25(29)2/h7-9,11,13-14,16-19,22,26H,4-6,10,12,15,20-21,23-24H2,1-3H3.

What are the key properties of 4-[[5-(furan-2-yl)-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[3-methyl-4-(4-pentylbenzoyl)piperazin-1-yl]butan-1-one?

4-[[5-(furan-2-yl)-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[3-methyl-4-(4-pentylbenzoyl)piperazin-1-yl]butan-1-one has a molecular weight of 599.80 g/mol, XLogP of 6.81, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[5-(furan-2-yl)-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[3-methyl-4-(4-pentylbenzoyl)piperazin-1-yl]butan-1-one is sourced from PubChem (CID 5042640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).