2-[3-[[4-(4-methoxyphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]propyl]-1,3-dihydrobenzo[de]isoquinoline

C29H27N5OS — CID 146455347

About 2-[3-[[4-(4-methoxyphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]propyl]-1,3-dihydrobenzo[de]isoquinoline

2-[3-[[4-(4-methoxyphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]propyl]-1,3-dihydrobenzo[de]isoquinoline (PubChem CID 146455347) has the molecular formula C29H27N5OS and a molecular weight of 493.64 g/mol. Its IUPAC name is 2-[3-[[4-(4-methoxyphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]propyl]-1,3-dihydrobenzo[de]isoquinoline.

Molecular Properties

• Compound Name: 2-[3-[[4-(4-methoxyphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]propyl]-1,3-dihydrobenzo[de]isoquinoline
• PubChem CID: 146455347
• Molecular Formula: C29H27N5OS
• Molecular Weight: 493.64 g/mol
• Exact Mass: 493.19
• IUPAC Name: 2-[3-[[4-(4-methoxyphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]propyl]-1,3-dihydrobenzo[de]isoquinoline
• SMILES: COc1ccc(-n2c(SCCCN3Cc4cccc5cccc(c45)C3)nnc2-c2ccncc2)cc1
• InChI: InChI=1S/C29H27N5OS/c1-35-26-11-9-25(10-12-26)34-28(22-13-15-30-16-14-22)31-32-29(34)36-18-4-17-33-19-23-7-2-5-21-6-3-8-24(20-33)27(21)23/h2-3,5-16H,4,17-20H2,1H3
• InChIKey: HVICTTVXPXLLRV-UHFFFAOYSA-N
• XLogP: 5.99
• TPSA: 56.07 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	493.64
LogP ≤ 5	5.99
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 2-[3-[[4-(4-methoxyphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]propyl]-1,3-dihydrobenzo[de]isoquinoline?

The IUPAC name of 2-[3-[[4-(4-methoxyphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]propyl]-1,3-dihydrobenzo[de]isoquinoline (CID 146455347) is 2-[3-[[4-(4-methoxyphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]propyl]-1,3-dihydrobenzo[de]isoquinoline.

What is the SMILES notation for 2-[3-[[4-(4-methoxyphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]propyl]-1,3-dihydrobenzo[de]isoquinoline?

The canonical SMILES for 2-[3-[[4-(4-methoxyphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]propyl]-1,3-dihydrobenzo[de]isoquinoline is COc1ccc(-n2c(SCCCN3Cc4cccc5cccc(c45)C3)nnc2-c2ccncc2)cc1.

What is the InChIKey of 2-[3-[[4-(4-methoxyphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]propyl]-1,3-dihydrobenzo[de]isoquinoline?

The InChIKey is HVICTTVXPXLLRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27N5OS/c1-35-26-11-9-25(10-12-26)34-28(22-13-15-30-16-14-22)31-32-29(34)36-18-4-17-33-19-23-7-2-5-21-6-3-8-24(20-33)27(21)23/h2-3,5-16H,4,17-20H2,1H3.

What are the key properties of 2-[3-[[4-(4-methoxyphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]propyl]-1,3-dihydrobenzo[de]isoquinoline?

2-[3-[[4-(4-methoxyphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]propyl]-1,3-dihydrobenzo[de]isoquinoline has a molecular weight of 493.64 g/mol, XLogP of 5.99, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[[4-(4-methoxyphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]propyl]-1,3-dihydrobenzo[de]isoquinoline is sourced from PubChem (CID 146455347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).