4-[[4-(3,4-dichlorophenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[5-(diethylamino)pentan-2-yl]butanamide

C28H37Cl2N5OS — CID 42742547

About 4-[[4-(3,4-dichlorophenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[5-(diethylamino)pentan-2-yl]butanamide

4-[[4-(3,4-dichlorophenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[5-(diethylamino)pentan-2-yl]butanamide (PubChem CID 42742547) has the molecular formula C28H37Cl2N5OS and a molecular weight of 562.61 g/mol. Its IUPAC name is 4-[[4-(3,4-dichlorophenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[5-(diethylamino)pentan-2-yl]butanamide.

Molecular Properties

• Compound Name: 4-[[4-(3,4-dichlorophenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[5-(diethylamino)pentan-2-yl]butanamide
• PubChem CID: 42742547
• Molecular Formula: C28H37Cl2N5OS
• Molecular Weight: 562.61 g/mol
• Exact Mass: 561.21
• IUPAC Name: 4-[[4-(3,4-dichlorophenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[5-(diethylamino)pentan-2-yl]butanamide
• SMILES: CCN(CC)CCCC(C)NC(=O)CCCSc1nnc(-c2ccc(C)cc2)n1-c1ccc(Cl)c(Cl)c1
• InChI: InChI=1S/C28H37Cl2N5OS/c1-5-34(6-2)17-7-9-21(4)31-26(36)10-8-18-37-28-33-32-27(22-13-11-20(3)12-14-22)35(28)23-15-16-24(29)25(30)19-23/h11-16,19,21H,5-10,17-18H2,1-4H3,(H,31,36)
• InChIKey: DNLKPDNCUKFGEY-UHFFFAOYSA-N
• XLogP: 7.05
• TPSA: 63.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	562.61
LogP ≤ 5	7.05
H-Bond Donors ≤ 5	1
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 4-[[4-(3,4-dichlorophenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[5-(diethylamino)pentan-2-yl]butanamide?

The IUPAC name of 4-[[4-(3,4-dichlorophenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[5-(diethylamino)pentan-2-yl]butanamide (CID 42742547) is 4-[[4-(3,4-dichlorophenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[5-(diethylamino)pentan-2-yl]butanamide.

What is the SMILES notation for 4-[[4-(3,4-dichlorophenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[5-(diethylamino)pentan-2-yl]butanamide?

The canonical SMILES for 4-[[4-(3,4-dichlorophenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[5-(diethylamino)pentan-2-yl]butanamide is CCN(CC)CCCC(C)NC(=O)CCCSc1nnc(-c2ccc(C)cc2)n1-c1ccc(Cl)c(Cl)c1.

What is the InChIKey of 4-[[4-(3,4-dichlorophenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[5-(diethylamino)pentan-2-yl]butanamide?

The InChIKey is DNLKPDNCUKFGEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37Cl2N5OS/c1-5-34(6-2)17-7-9-21(4)31-26(36)10-8-18-37-28-33-32-27(22-13-11-20(3)12-14-22)35(28)23-15-16-24(29)25(30)19-23/h11-16,19,21H,5-10,17-18H2,1-4H3,(H,31,36).

What are the key properties of 4-[[4-(3,4-dichlorophenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[5-(diethylamino)pentan-2-yl]butanamide?

4-[[4-(3,4-dichlorophenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[5-(diethylamino)pentan-2-yl]butanamide has a molecular weight of 562.61 g/mol, XLogP of 7.05, 14 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-(3,4-dichlorophenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[5-(diethylamino)pentan-2-yl]butanamide is sourced from PubChem (CID 42742547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).