N-(2-chlorophenyl)-2-[[5-(2-phenylquinolin-4-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide

C28H22ClN5OS — CID 19727607

About N-(2-chlorophenyl)-2-[[5-(2-phenylquinolin-4-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-(2-chlorophenyl)-2-[[5-(2-phenylquinolin-4-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 19727607) has the molecular formula C28H22ClN5OS and a molecular weight of 512.04 g/mol. Its IUPAC name is N-(2-chlorophenyl)-2-[[5-(2-phenylquinolin-4-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-(2-chlorophenyl)-2-[[5-(2-phenylquinolin-4-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
• PubChem CID: 19727607
• Molecular Formula: C28H22ClN5OS
• Molecular Weight: 512.04 g/mol
• Exact Mass: 511.12
• IUPAC Name: N-(2-chlorophenyl)-2-[[5-(2-phenylquinolin-4-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
• SMILES: C=CCn1c(SCC(=O)Nc2ccccc2Cl)nnc1-c1cc(-c2ccccc2)nc2ccccc12
• InChI: InChI=1S/C28H22ClN5OS/c1-2-16-34-27(32-33-28(34)36-18-26(35)31-24-15-9-7-13-22(24)29)21-17-25(19-10-4-3-5-11-19)30-23-14-8-6-12-20(21)23/h2-15,17H,1,16,18H2,(H,31,35)
• InChIKey: UEYKXAOGFYEYRP-UHFFFAOYSA-N
• XLogP: 6.73
• TPSA: 72.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	512.04
LogP ≤ 5	6.73
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(2-chlorophenyl)-2-[[5-(2-phenylquinolin-4-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?

The IUPAC name of N-(2-chlorophenyl)-2-[[5-(2-phenylquinolin-4-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 19727607) is N-(2-chlorophenyl)-2-[[5-(2-phenylquinolin-4-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

What is the SMILES notation for N-(2-chlorophenyl)-2-[[5-(2-phenylquinolin-4-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?

The canonical SMILES for N-(2-chlorophenyl)-2-[[5-(2-phenylquinolin-4-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is C=CCn1c(SCC(=O)Nc2ccccc2Cl)nnc1-c1cc(-c2ccccc2)nc2ccccc12.

What is the InChIKey of N-(2-chlorophenyl)-2-[[5-(2-phenylquinolin-4-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?

The InChIKey is UEYKXAOGFYEYRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22ClN5OS/c1-2-16-34-27(32-33-28(34)36-18-26(35)31-24-15-9-7-13-22(24)29)21-17-25(19-10-4-3-5-11-19)30-23-14-8-6-12-20(21)23/h2-15,17H,1,16,18H2,(H,31,35).

What are the key properties of N-(2-chlorophenyl)-2-[[5-(2-phenylquinolin-4-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?

N-(2-chlorophenyl)-2-[[5-(2-phenylquinolin-4-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 512.04 g/mol, XLogP of 6.73, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-chlorophenyl)-2-[[5-(2-phenylquinolin-4-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 19727607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).