3-[3-[3-[[5-(3-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 23631092

IUPAC3-[3-[3-[[5-(3-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
SMILESCc1cc(-c2ccc3c(c2)CCN(CCCSc2nnc(-c4cccc(Cl)c4)n2C)CC3)no1
InChIInChI=1S/C26H28ClN5OS/c1-18-15-24(30-33-18)21-8-7-19-9-12-32(13-10-20(19)16-21)11-4-14-34-26-29-28-25(31(26)2)22-5-3-6-23(27)17-22/h3,5-8,15-17H,4,9-14H2,1-2H3
InChIKeyDEIXGWIQADAVTO-UHFFFAOYSA-N
MW494.06 g/mol
LogP5.68
Rot. Bonds7

About 3-[3-[3-[[5-(3-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-(3-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 23631092) has the molecular formula C26H28ClN5OS and a molecular weight of 494.06 g/mol. Its IUPAC name is 3-[3-[3-[[5-(3-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 Name3-[3-[3-[[5-(3-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 CID23631092
Molecular FormulaC26H28ClN5OS
Molecular Weight494.06 g/mol
Exact Mass493.17
IUPAC Name3-[3-[3-[[5-(3-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
SMILESCc1cc(-c2ccc3c(c2)CCN(CCCSc2nnc(-c4cccc(Cl)c4)n2C)CC3)no1
InChIInChI=1S/C26H28ClN5OS/c1-18-15-24(30-33-18)21-8-7-19-9-12-32(13-10-20(19)16-21)11-4-14-34-26-29-28-25(31(26)2)22-5-3-6-23(27)17-22/h3,5-8,15-17H,4,9-14H2,1-2H3
InChIKeyDEIXGWIQADAVTO-UHFFFAOYSA-N
XLogP5.68
TPSA59.98 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.06
LogP ≤ 55.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 3-[3-[3-[[5-(3-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[3-[[5-(3-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-(3-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 23631092) is 3-[3-[3-[[5-(3-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-(3-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-(3-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(-c4cccc(Cl)c4)n2C)CC3)no1.
What is the InChIKey of 3-[3-[3-[[5-(3-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 DEIXGWIQADAVTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28ClN5OS/c1-18-15-24(30-33-18)21-8-7-19-9-12-32(13-10-20(19)16-21)11-4-14-34-26-29-28-25(31(26)2)22-5-3-6-23(27)17-22/h3,5-8,15-17H,4,9-14H2,1-2H3.
What are the key properties of 3-[3-[3-[[5-(3-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-(3-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-(3-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 23631092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).