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

C30H31ClN4OS — CID 4004710

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

1-(4-benzylpiperidin-1-yl)-4-[[5-(2-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]butan-1-one (PubChem CID 4004710) has the molecular formula C30H31ClN4OS and a molecular weight of 531.13 g/mol. Its IUPAC name is 1-(4-benzylpiperidin-1-yl)-4-[[5-(2-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]butan-1-one.

Molecular Properties

• Compound Name: 1-(4-benzylpiperidin-1-yl)-4-[[5-(2-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]butan-1-one
• PubChem CID: 4004710
• Molecular Formula: C30H31ClN4OS
• Molecular Weight: 531.13 g/mol
• Exact Mass: 530.19
• IUPAC Name: 1-(4-benzylpiperidin-1-yl)-4-[[5-(2-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]butan-1-one
• SMILES: O=C(CCCSc1nnc(-c2ccccc2Cl)n1-c1ccccc1)N1CCC(Cc2ccccc2)CC1
• InChI: InChI=1S/C30H31ClN4OS/c31-27-15-8-7-14-26(27)29-32-33-30(35(29)25-12-5-2-6-13-25)37-21-9-16-28(36)34-19-17-24(18-20-34)22-23-10-3-1-4-11-23/h1-8,10-15,24H,9,16-22H2
• InChIKey: SBMHEEKKADYWLH-UHFFFAOYSA-N
• XLogP: 6.94
• TPSA: 51.02 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	531.13
LogP ≤ 5	6.94
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-(4-benzylpiperidin-1-yl)-4-[[5-(2-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]butan-1-one?

The IUPAC name of 1-(4-benzylpiperidin-1-yl)-4-[[5-(2-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]butan-1-one (CID 4004710) is 1-(4-benzylpiperidin-1-yl)-4-[[5-(2-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]butan-1-one.

What is the SMILES notation for 1-(4-benzylpiperidin-1-yl)-4-[[5-(2-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]butan-1-one?

The canonical SMILES for 1-(4-benzylpiperidin-1-yl)-4-[[5-(2-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]butan-1-one is O=C(CCCSc1nnc(-c2ccccc2Cl)n1-c1ccccc1)N1CCC(Cc2ccccc2)CC1.

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

The InChIKey is SBMHEEKKADYWLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31ClN4OS/c31-27-15-8-7-14-26(27)29-32-33-30(35(29)25-12-5-2-6-13-25)37-21-9-16-28(36)34-19-17-24(18-20-34)22-23-10-3-1-4-11-23/h1-8,10-15,24H,9,16-22H2.

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

1-(4-benzylpiperidin-1-yl)-4-[[5-(2-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]butan-1-one has a molecular weight of 531.13 g/mol, XLogP of 6.94, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-benzylpiperidin-1-yl)-4-[[5-(2-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]butan-1-one is sourced from PubChem (CID 4004710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).