1-(azepan-1-yl)-2-[[5-(2-chlorophenyl)-4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone

C20H27ClN4O2S — CID 112774508

About 1-(azepan-1-yl)-2-[[5-(2-chlorophenyl)-4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone

1-(azepan-1-yl)-2-[[5-(2-chlorophenyl)-4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone (PubChem CID 112774508) has the molecular formula C20H27ClN4O2S and a molecular weight of 422.98 g/mol. Its IUPAC name is 1-(azepan-1-yl)-2-[[5-(2-chlorophenyl)-4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone.

Molecular Properties

• Compound Name: 1-(azepan-1-yl)-2-[[5-(2-chlorophenyl)-4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
• PubChem CID: 112774508
• Molecular Formula: C20H27ClN4O2S
• Molecular Weight: 422.98 g/mol
• Exact Mass: 422.15
• IUPAC Name: 1-(azepan-1-yl)-2-[[5-(2-chlorophenyl)-4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
• SMILES: COCCCn1c(SCC(=O)N2CCCCCC2)nnc1-c1ccccc1Cl
• InChI: InChI=1S/C20H27ClN4O2S/c1-27-14-8-13-25-19(16-9-4-5-10-17(16)21)22-23-20(25)28-15-18(26)24-11-6-2-3-7-12-24/h4-5,9-10H,2-3,6-8,11-15H2,1H3
• InChIKey: XJVSZQRMNROJJO-UHFFFAOYSA-N
• XLogP: 4.13
• TPSA: 60.25 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	422.98
LogP ≤ 5	4.13
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-(azepan-1-yl)-2-[[5-(2-chlorophenyl)-4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone?

The IUPAC name of 1-(azepan-1-yl)-2-[[5-(2-chlorophenyl)-4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone (CID 112774508) is 1-(azepan-1-yl)-2-[[5-(2-chlorophenyl)-4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone.

What is the SMILES notation for 1-(azepan-1-yl)-2-[[5-(2-chlorophenyl)-4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone?

The canonical SMILES for 1-(azepan-1-yl)-2-[[5-(2-chlorophenyl)-4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone is COCCCn1c(SCC(=O)N2CCCCCC2)nnc1-c1ccccc1Cl.

What is the InChIKey of 1-(azepan-1-yl)-2-[[5-(2-chlorophenyl)-4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone?

The InChIKey is XJVSZQRMNROJJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27ClN4O2S/c1-27-14-8-13-25-19(16-9-4-5-10-17(16)21)22-23-20(25)28-15-18(26)24-11-6-2-3-7-12-24/h4-5,9-10H,2-3,6-8,11-15H2,1H3.

What are the key properties of 1-(azepan-1-yl)-2-[[5-(2-chlorophenyl)-4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone?

1-(azepan-1-yl)-2-[[5-(2-chlorophenyl)-4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone has a molecular weight of 422.98 g/mol, XLogP of 4.13, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(azepan-1-yl)-2-[[5-(2-chlorophenyl)-4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone is sourced from PubChem (CID 112774508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).