3-[3-[3-[[5-(2-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]-5-methyl-1,2-oxazole

C26H28ClN5OS — CID 23630499

About 3-[3-[3-[[5-(2-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]-5-methyl-1,2-oxazole

3-[3-[3-[[5-(2-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]-5-methyl-1,2-oxazole (PubChem CID 23630499) has the molecular formula C26H28ClN5OS and a molecular weight of 494.06 g/mol. Its IUPAC name is 3-[3-[3-[[5-(2-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]-5-methyl-1,2-oxazole.

Molecular Properties

• Compound Name: 3-[3-[3-[[5-(2-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]-5-methyl-1,2-oxazole
• PubChem CID: 23630499
• Molecular Formula: C26H28ClN5OS
• Molecular Weight: 494.06 g/mol
• Exact Mass: 493.17
• IUPAC Name: 3-[3-[3-[[5-(2-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]-5-methyl-1,2-oxazole
• SMILES: Cc1cc(-c2ccc3c(c2)CCN(CCCSc2nnc(-c4ccccc4Cl)n2C)CC3)no1
• InChI: InChI=1S/C26H28ClN5OS/c1-18-16-24(30-33-18)21-9-8-19-10-13-32(14-11-20(19)17-21)12-5-15-34-26-29-28-25(31(26)2)22-6-3-4-7-23(22)27/h3-4,6-9,16-17H,5,10-15H2,1-2H3
• InChIKey: OVGUUSWJYHCFLN-UHFFFAOYSA-N
• XLogP: 5.68
• TPSA: 59.98 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	494.06
LogP ≤ 5	5.68
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 3-[3-[3-[[5-(2-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]-5-methyl-1,2-oxazole?

The IUPAC name of 3-[3-[3-[[5-(2-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]-5-methyl-1,2-oxazole (CID 23630499) is 3-[3-[3-[[5-(2-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]-5-methyl-1,2-oxazole.

What is the SMILES notation for 3-[3-[3-[[5-(2-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]-5-methyl-1,2-oxazole?

The canonical SMILES for 3-[3-[3-[[5-(2-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]-5-methyl-1,2-oxazole is Cc1cc(-c2ccc3c(c2)CCN(CCCSc2nnc(-c4ccccc4Cl)n2C)CC3)no1.

What is the InChIKey of 3-[3-[3-[[5-(2-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]-5-methyl-1,2-oxazole?

The InChIKey is OVGUUSWJYHCFLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28ClN5OS/c1-18-16-24(30-33-18)21-9-8-19-10-13-32(14-11-20(19)17-21)12-5-15-34-26-29-28-25(31(26)2)22-6-3-4-7-23(22)27/h3-4,6-9,16-17H,5,10-15H2,1-2H3.

What are the key properties of 3-[3-[3-[[5-(2-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]-5-methyl-1,2-oxazole?

3-[3-[3-[[5-(2-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]-5-methyl-1,2-oxazole has a molecular weight of 494.06 g/mol, XLogP of 5.68, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[3-[[5-(2-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]-5-methyl-1,2-oxazole is sourced from PubChem (CID 23630499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).