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

C35H40ClN5O2S — CID 3988038

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

4-[[5-(2-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-[3-methyl-4-(4-pentylbenzoyl)piperazin-1-yl]butan-1-one (PubChem CID 3988038) has the molecular formula C35H40ClN5O2S and a molecular weight of 630.26 g/mol. Its IUPAC name is 4-[[5-(2-chlorophenyl)-4-phenyl-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-(2-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-[3-methyl-4-(4-pentylbenzoyl)piperazin-1-yl]butan-1-one
• PubChem CID: 3988038
• Molecular Formula: C35H40ClN5O2S
• Molecular Weight: 630.26 g/mol
• Exact Mass: 629.26
• IUPAC Name: 4-[[5-(2-chlorophenyl)-4-phenyl-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(-c4ccccc4Cl)n3-c3ccccc3)CC2C)cc1
• InChI: InChI=1S/C35H40ClN5O2S/c1-3-4-6-12-27-18-20-28(21-19-27)34(43)40-23-22-39(25-26(40)2)32(42)17-11-24-44-35-38-37-33(30-15-9-10-16-31(30)36)41(35)29-13-7-5-8-14-29/h5,7-10,13-16,18-21,26H,3-4,6,11-12,17,22-25H2,1-2H3
• InChIKey: JXMGVTYGRHHSND-UHFFFAOYSA-N
• XLogP: 7.57
• TPSA: 71.33 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	630.26
LogP ≤ 5	7.57
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 4-[[5-(2-chlorophenyl)-4-phenyl-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-(2-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-[3-methyl-4-(4-pentylbenzoyl)piperazin-1-yl]butan-1-one (CID 3988038) is 4-[[5-(2-chlorophenyl)-4-phenyl-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-(2-chlorophenyl)-4-phenyl-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-(2-chlorophenyl)-4-phenyl-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(-c4ccccc4Cl)n3-c3ccccc3)CC2C)cc1.

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

The InChIKey is JXMGVTYGRHHSND-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H40ClN5O2S/c1-3-4-6-12-27-18-20-28(21-19-27)34(43)40-23-22-39(25-26(40)2)32(42)17-11-24-44-35-38-37-33(30-15-9-10-16-31(30)36)41(35)29-13-7-5-8-14-29/h5,7-10,13-16,18-21,26H,3-4,6,11-12,17,22-25H2,1-2H3.

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

4-[[5-(2-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-[3-methyl-4-(4-pentylbenzoyl)piperazin-1-yl]butan-1-one has a molecular weight of 630.26 g/mol, XLogP of 7.57, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[5-(2-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-[3-methyl-4-(4-pentylbenzoyl)piperazin-1-yl]butan-1-one is sourced from PubChem (CID 3988038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).