5-[5-[(3-aminophenyl)methylsulfanyl]-4-(3-chlorophenyl)-1,2,4-triazol-3-yl]-N-benzylpentanamide

C27H28ClN5OS — CID 89220869

About 5-[5-[(3-aminophenyl)methylsulfanyl]-4-(3-chlorophenyl)-1,2,4-triazol-3-yl]-N-benzylpentanamide

5-[5-[(3-aminophenyl)methylsulfanyl]-4-(3-chlorophenyl)-1,2,4-triazol-3-yl]-N-benzylpentanamide (PubChem CID 89220869) has the molecular formula C27H28ClN5OS and a molecular weight of 506.08 g/mol. Its IUPAC name is 5-[5-[(3-aminophenyl)methylsulfanyl]-4-(3-chlorophenyl)-1,2,4-triazol-3-yl]-N-benzylpentanamide.

Molecular Properties

• Compound Name: 5-[5-[(3-aminophenyl)methylsulfanyl]-4-(3-chlorophenyl)-1,2,4-triazol-3-yl]-N-benzylpentanamide
• PubChem CID: 89220869
• Molecular Formula: C27H28ClN5OS
• Molecular Weight: 506.08 g/mol
• Exact Mass: 505.17
• IUPAC Name: 5-[5-[(3-aminophenyl)methylsulfanyl]-4-(3-chlorophenyl)-1,2,4-triazol-3-yl]-N-benzylpentanamide
• SMILES: Nc1cccc(CSc2nnc(CCCCC(=O)NCc3ccccc3)n2-c2cccc(Cl)c2)c1
• InChI: InChI=1S/C27H28ClN5OS/c28-22-11-7-13-24(17-22)33-25(31-32-27(33)35-19-21-10-6-12-23(29)16-21)14-4-5-15-26(34)30-18-20-8-2-1-3-9-20/h1-3,6-13,16-17H,4-5,14-15,18-19,29H2,(H,30,34)
• InChIKey: LHWLZHMURQSFTP-UHFFFAOYSA-N
• XLogP: 5.82
• TPSA: 85.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	506.08
LogP ≤ 5	5.82
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[5-[(3-aminophenyl)methylsulfanyl]-4-(3-chlorophenyl)-1,2,4-triazol-3-yl]-N-benzylpentanamide?

The IUPAC name of 5-[5-[(3-aminophenyl)methylsulfanyl]-4-(3-chlorophenyl)-1,2,4-triazol-3-yl]-N-benzylpentanamide (CID 89220869) is 5-[5-[(3-aminophenyl)methylsulfanyl]-4-(3-chlorophenyl)-1,2,4-triazol-3-yl]-N-benzylpentanamide.

What is the SMILES notation for 5-[5-[(3-aminophenyl)methylsulfanyl]-4-(3-chlorophenyl)-1,2,4-triazol-3-yl]-N-benzylpentanamide?

The canonical SMILES for 5-[5-[(3-aminophenyl)methylsulfanyl]-4-(3-chlorophenyl)-1,2,4-triazol-3-yl]-N-benzylpentanamide is Nc1cccc(CSc2nnc(CCCCC(=O)NCc3ccccc3)n2-c2cccc(Cl)c2)c1.

What is the InChIKey of 5-[5-[(3-aminophenyl)methylsulfanyl]-4-(3-chlorophenyl)-1,2,4-triazol-3-yl]-N-benzylpentanamide?

The InChIKey is LHWLZHMURQSFTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28ClN5OS/c28-22-11-7-13-24(17-22)33-25(31-32-27(33)35-19-21-10-6-12-23(29)16-21)14-4-5-15-26(34)30-18-20-8-2-1-3-9-20/h1-3,6-13,16-17H,4-5,14-15,18-19,29H2,(H,30,34).

What are the key properties of 5-[5-[(3-aminophenyl)methylsulfanyl]-4-(3-chlorophenyl)-1,2,4-triazol-3-yl]-N-benzylpentanamide?

5-[5-[(3-aminophenyl)methylsulfanyl]-4-(3-chlorophenyl)-1,2,4-triazol-3-yl]-N-benzylpentanamide has a molecular weight of 506.08 g/mol, XLogP of 5.82, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[5-[(3-aminophenyl)methylsulfanyl]-4-(3-chlorophenyl)-1,2,4-triazol-3-yl]-N-benzylpentanamide is sourced from PubChem (CID 89220869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).