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

C20H19BrClN3O2S — CID 5164487

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

1-(4-bromophenyl)-2-[[5-(4-chlorophenyl)-4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone (PubChem CID 5164487) has the molecular formula C20H19BrClN3O2S and a molecular weight of 480.82 g/mol. Its IUPAC name is 1-(4-bromophenyl)-2-[[5-(4-chlorophenyl)-4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone.

Molecular Properties

• Compound Name: 1-(4-bromophenyl)-2-[[5-(4-chlorophenyl)-4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
• PubChem CID: 5164487
• Molecular Formula: C20H19BrClN3O2S
• Molecular Weight: 480.82 g/mol
• Exact Mass: 479.01
• IUPAC Name: 1-(4-bromophenyl)-2-[[5-(4-chlorophenyl)-4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
• SMILES: COCCCn1c(SCC(=O)c2ccc(Br)cc2)nnc1-c1ccc(Cl)cc1
• InChI: InChI=1S/C20H19BrClN3O2S/c1-27-12-2-11-25-19(15-5-9-17(22)10-6-15)23-24-20(25)28-13-18(26)14-3-7-16(21)8-4-14/h3-10H,2,11-13H2,1H3
• InChIKey: RXCXHSQPRRXOQY-UHFFFAOYSA-N
• XLogP: 5.37
• TPSA: 57.01 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	480.82
LogP ≤ 5	5.37
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-(4-bromophenyl)-2-[[5-(4-chlorophenyl)-4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone?

The IUPAC name of 1-(4-bromophenyl)-2-[[5-(4-chlorophenyl)-4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone (CID 5164487) is 1-(4-bromophenyl)-2-[[5-(4-chlorophenyl)-4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone.

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

The canonical SMILES for 1-(4-bromophenyl)-2-[[5-(4-chlorophenyl)-4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone is COCCCn1c(SCC(=O)c2ccc(Br)cc2)nnc1-c1ccc(Cl)cc1.

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

The InChIKey is RXCXHSQPRRXOQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19BrClN3O2S/c1-27-12-2-11-25-19(15-5-9-17(22)10-6-15)23-24-20(25)28-13-18(26)14-3-7-16(21)8-4-14/h3-10H,2,11-13H2,1H3.

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

1-(4-bromophenyl)-2-[[5-(4-chlorophenyl)-4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone has a molecular weight of 480.82 g/mol, XLogP of 5.37, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-bromophenyl)-2-[[5-(4-chlorophenyl)-4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone is sourced from PubChem (CID 5164487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).