7-[2-[[5-(3-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one

C27H24N4O3S — CID 39532723

About 7-[2-[[5-(3-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one

7-[2-[[5-(3-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one (PubChem CID 39532723) has the molecular formula C27H24N4O3S and a molecular weight of 484.58 g/mol. Its IUPAC name is 7-[2-[[5-(3-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one.

Molecular Properties

• Compound Name: 7-[2-[[5-(3-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one
• PubChem CID: 39532723
• Molecular Formula: C27H24N4O3S
• Molecular Weight: 484.58 g/mol
• Exact Mass: 484.16
• IUPAC Name: 7-[2-[[5-(3-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one
• SMILES: COc1cccc(-c2nnc(SCC(=O)c3ccc4c(c3)CCCC(=O)N4)n2-c2ccccc2)c1
• InChI: InChI=1S/C27H24N4O3S/c1-34-22-11-5-8-20(16-22)26-29-30-27(31(26)21-9-3-2-4-10-21)35-17-24(32)19-13-14-23-18(15-19)7-6-12-25(33)28-23/h2-5,8-11,13-16H,6-7,12,17H2,1H3,(H,28,33)
• InChIKey: DGJUCTKBUAEZME-UHFFFAOYSA-N
• XLogP: 5.19
• TPSA: 86.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	484.58
LogP ≤ 5	5.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 7-[2-[[5-(3-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one?

The IUPAC name of 7-[2-[[5-(3-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one (CID 39532723) is 7-[2-[[5-(3-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one.

What is the SMILES notation for 7-[2-[[5-(3-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one?

The canonical SMILES for 7-[2-[[5-(3-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one is COc1cccc(-c2nnc(SCC(=O)c3ccc4c(c3)CCCC(=O)N4)n2-c2ccccc2)c1.

What is the InChIKey of 7-[2-[[5-(3-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one?

The InChIKey is DGJUCTKBUAEZME-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24N4O3S/c1-34-22-11-5-8-20(16-22)26-29-30-27(31(26)21-9-3-2-4-10-21)35-17-24(32)19-13-14-23-18(15-19)7-6-12-25(33)28-23/h2-5,8-11,13-16H,6-7,12,17H2,1H3,(H,28,33).

What are the key properties of 7-[2-[[5-(3-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one?

7-[2-[[5-(3-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one has a molecular weight of 484.58 g/mol, XLogP of 5.19, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[2-[[5-(3-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one is sourced from PubChem (CID 39532723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).