5-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)pentan-1-one

C29H30N4OS — CID 42741882

About 5-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)pentan-1-one

5-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)pentan-1-one (PubChem CID 42741882) has the molecular formula C29H30N4OS and a molecular weight of 482.65 g/mol. Its IUPAC name is 5-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)pentan-1-one.

Molecular Properties

• Compound Name: 5-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)pentan-1-one
• PubChem CID: 42741882
• Molecular Formula: C29H30N4OS
• Molecular Weight: 482.65 g/mol
• Exact Mass: 482.21
• IUPAC Name: 5-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)pentan-1-one
• SMILES: O=C(CCCCSc1nnc(Cc2ccccc2)n1-c1ccccc1)N1CCc2ccccc2C1
• InChI: InChI=1S/C29H30N4OS/c34-28(32-19-18-24-13-7-8-14-25(24)22-32)17-9-10-20-35-29-31-30-27(21-23-11-3-1-4-12-23)33(29)26-15-5-2-6-16-26/h1-8,11-16H,9-10,17-22H2
• InChIKey: YCJBASVSPJAFOF-UHFFFAOYSA-N
• XLogP: 5.71
• TPSA: 51.02 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	482.65
LogP ≤ 5	5.71
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 5-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)pentan-1-one?

The IUPAC name of 5-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)pentan-1-one (CID 42741882) is 5-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)pentan-1-one.

What is the SMILES notation for 5-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)pentan-1-one?

The canonical SMILES for 5-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)pentan-1-one is O=C(CCCCSc1nnc(Cc2ccccc2)n1-c1ccccc1)N1CCc2ccccc2C1.

What is the InChIKey of 5-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)pentan-1-one?

The InChIKey is YCJBASVSPJAFOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N4OS/c34-28(32-19-18-24-13-7-8-14-25(24)22-32)17-9-10-20-35-29-31-30-27(21-23-11-3-1-4-12-23)33(29)26-15-5-2-6-16-26/h1-8,11-16H,9-10,17-22H2.

What are the key properties of 5-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)pentan-1-one?

5-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)pentan-1-one has a molecular weight of 482.65 g/mol, XLogP of 5.71, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)pentan-1-one is sourced from PubChem (CID 42741882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).