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

C28H28Cl2N4O2S — CID 5216969

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

N-[2-(2,4-dichlorophenyl)ethyl]-4-[[5-(3-methoxyphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]butanamide (PubChem CID 5216969) has the molecular formula C28H28Cl2N4O2S and a molecular weight of 555.53 g/mol. Its IUPAC name is N-[2-(2,4-dichlorophenyl)ethyl]-4-[[5-(3-methoxyphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]butanamide.

Molecular Properties

• Compound Name: N-[2-(2,4-dichlorophenyl)ethyl]-4-[[5-(3-methoxyphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]butanamide
• PubChem CID: 5216969
• Molecular Formula: C28H28Cl2N4O2S
• Molecular Weight: 555.53 g/mol
• Exact Mass: 554.13
• IUPAC Name: N-[2-(2,4-dichlorophenyl)ethyl]-4-[[5-(3-methoxyphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]butanamide
• SMILES: COc1cccc(-c2nnc(SCCCC(=O)NCCc3ccc(Cl)cc3Cl)n2-c2ccc(C)cc2)c1
• InChI: InChI=1S/C28H28Cl2N4O2S/c1-19-8-12-23(13-9-19)34-27(21-5-3-6-24(17-21)36-2)32-33-28(34)37-16-4-7-26(35)31-15-14-20-10-11-22(29)18-25(20)30/h3,5-6,8-13,17-18H,4,7,14-16H2,1-2H3,(H,31,35)
• InChIKey: YUTIAVCKJMPHBA-UHFFFAOYSA-N
• XLogP: 6.79
• TPSA: 69.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	555.53
LogP ≤ 5	6.79
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 N-[2-(2,4-dichlorophenyl)ethyl]-4-[[5-(3-methoxyphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]butanamide?

The IUPAC name of N-[2-(2,4-dichlorophenyl)ethyl]-4-[[5-(3-methoxyphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]butanamide (CID 5216969) is N-[2-(2,4-dichlorophenyl)ethyl]-4-[[5-(3-methoxyphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]butanamide.

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

The canonical SMILES for N-[2-(2,4-dichlorophenyl)ethyl]-4-[[5-(3-methoxyphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]butanamide is COc1cccc(-c2nnc(SCCCC(=O)NCCc3ccc(Cl)cc3Cl)n2-c2ccc(C)cc2)c1.

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

The InChIKey is YUTIAVCKJMPHBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28Cl2N4O2S/c1-19-8-12-23(13-9-19)34-27(21-5-3-6-24(17-21)36-2)32-33-28(34)37-16-4-7-26(35)31-15-14-20-10-11-22(29)18-25(20)30/h3,5-6,8-13,17-18H,4,7,14-16H2,1-2H3,(H,31,35).

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

N-[2-(2,4-dichlorophenyl)ethyl]-4-[[5-(3-methoxyphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]butanamide has a molecular weight of 555.53 g/mol, XLogP of 6.79, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(2,4-dichlorophenyl)ethyl]-4-[[5-(3-methoxyphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]butanamide is sourced from PubChem (CID 5216969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).