1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[[5-[(2-fluorophenoxy)methyl]-4-hexyl-1,2,4-triazol-3-yl]sulfanyl]propan-1-one

C27H33FN4O2S — CID 4843647

About 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[[5-[(2-fluorophenoxy)methyl]-4-hexyl-1,2,4-triazol-3-yl]sulfanyl]propan-1-one

1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[[5-[(2-fluorophenoxy)methyl]-4-hexyl-1,2,4-triazol-3-yl]sulfanyl]propan-1-one (PubChem CID 4843647) has the molecular formula C27H33FN4O2S and a molecular weight of 496.65 g/mol. Its IUPAC name is 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[[5-[(2-fluorophenoxy)methyl]-4-hexyl-1,2,4-triazol-3-yl]sulfanyl]propan-1-one.

Molecular Properties

• Compound Name: 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[[5-[(2-fluorophenoxy)methyl]-4-hexyl-1,2,4-triazol-3-yl]sulfanyl]propan-1-one
• PubChem CID: 4843647
• Molecular Formula: C27H33FN4O2S
• Molecular Weight: 496.65 g/mol
• Exact Mass: 496.23
• IUPAC Name: 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[[5-[(2-fluorophenoxy)methyl]-4-hexyl-1,2,4-triazol-3-yl]sulfanyl]propan-1-one
• SMILES: CCCCCCn1c(COc2ccccc2F)nnc1SC(C)C(=O)N1CCc2ccccc2C1
• InChI: InChI=1S/C27H33FN4O2S/c1-3-4-5-10-16-32-25(19-34-24-14-9-8-13-23(24)28)29-30-27(32)35-20(2)26(33)31-17-15-21-11-6-7-12-22(21)18-31/h6-9,11-14,20H,3-5,10,15-19H2,1-2H3
• InChIKey: JBXTUCHQAQFMGA-UHFFFAOYSA-N
• XLogP: 5.64
• TPSA: 60.25 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	496.65
LogP ≤ 5	5.64
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 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[[5-[(2-fluorophenoxy)methyl]-4-hexyl-1,2,4-triazol-3-yl]sulfanyl]propan-1-one?

The IUPAC name of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[[5-[(2-fluorophenoxy)methyl]-4-hexyl-1,2,4-triazol-3-yl]sulfanyl]propan-1-one (CID 4843647) is 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[[5-[(2-fluorophenoxy)methyl]-4-hexyl-1,2,4-triazol-3-yl]sulfanyl]propan-1-one.

What is the SMILES notation for 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[[5-[(2-fluorophenoxy)methyl]-4-hexyl-1,2,4-triazol-3-yl]sulfanyl]propan-1-one?

The canonical SMILES for 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[[5-[(2-fluorophenoxy)methyl]-4-hexyl-1,2,4-triazol-3-yl]sulfanyl]propan-1-one is CCCCCCn1c(COc2ccccc2F)nnc1SC(C)C(=O)N1CCc2ccccc2C1.

What is the InChIKey of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[[5-[(2-fluorophenoxy)methyl]-4-hexyl-1,2,4-triazol-3-yl]sulfanyl]propan-1-one?

The InChIKey is JBXTUCHQAQFMGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33FN4O2S/c1-3-4-5-10-16-32-25(19-34-24-14-9-8-13-23(24)28)29-30-27(32)35-20(2)26(33)31-17-15-21-11-6-7-12-22(21)18-31/h6-9,11-14,20H,3-5,10,15-19H2,1-2H3.

What are the key properties of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[[5-[(2-fluorophenoxy)methyl]-4-hexyl-1,2,4-triazol-3-yl]sulfanyl]propan-1-one?

1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[[5-[(2-fluorophenoxy)methyl]-4-hexyl-1,2,4-triazol-3-yl]sulfanyl]propan-1-one has a molecular weight of 496.65 g/mol, XLogP of 5.64, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[[5-[(2-fluorophenoxy)methyl]-4-hexyl-1,2,4-triazol-3-yl]sulfanyl]propan-1-one is sourced from PubChem (CID 4843647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).