N-[1-[5-benzylsulfanyl-4-(2,5-dichlorophenyl)-1,2,4-triazol-3-yl]ethyl]heptanamide

C24H28Cl2N4OS — CID 5211378

About N-[1-[5-benzylsulfanyl-4-(2,5-dichlorophenyl)-1,2,4-triazol-3-yl]ethyl]heptanamide

N-[1-[5-benzylsulfanyl-4-(2,5-dichlorophenyl)-1,2,4-triazol-3-yl]ethyl]heptanamide (PubChem CID 5211378) has the molecular formula C24H28Cl2N4OS and a molecular weight of 491.49 g/mol. Its IUPAC name is N-[1-[5-benzylsulfanyl-4-(2,5-dichlorophenyl)-1,2,4-triazol-3-yl]ethyl]heptanamide.

Molecular Properties

• Compound Name: N-[1-[5-benzylsulfanyl-4-(2,5-dichlorophenyl)-1,2,4-triazol-3-yl]ethyl]heptanamide
• PubChem CID: 5211378
• Molecular Formula: C24H28Cl2N4OS
• Molecular Weight: 491.49 g/mol
• Exact Mass: 490.14
• IUPAC Name: N-[1-[5-benzylsulfanyl-4-(2,5-dichlorophenyl)-1,2,4-triazol-3-yl]ethyl]heptanamide
• SMILES: CCCCCCC(=O)NC(C)c1nnc(SCc2ccccc2)n1-c1cc(Cl)ccc1Cl
• InChI: InChI=1S/C24H28Cl2N4OS/c1-3-4-5-9-12-22(31)27-17(2)23-28-29-24(32-16-18-10-7-6-8-11-18)30(23)21-15-19(25)13-14-20(21)26/h6-8,10-11,13-15,17H,3-5,9,12,16H2,1-2H3,(H,27,31)
• InChIKey: JEQAYQOQVUPSPQ-UHFFFAOYSA-N
• XLogP: 7.01
• TPSA: 59.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	491.49
LogP ≤ 5	7.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[1-[5-benzylsulfanyl-4-(2,5-dichlorophenyl)-1,2,4-triazol-3-yl]ethyl]heptanamide?

The IUPAC name of N-[1-[5-benzylsulfanyl-4-(2,5-dichlorophenyl)-1,2,4-triazol-3-yl]ethyl]heptanamide (CID 5211378) is N-[1-[5-benzylsulfanyl-4-(2,5-dichlorophenyl)-1,2,4-triazol-3-yl]ethyl]heptanamide.

What is the SMILES notation for N-[1-[5-benzylsulfanyl-4-(2,5-dichlorophenyl)-1,2,4-triazol-3-yl]ethyl]heptanamide?

The canonical SMILES for N-[1-[5-benzylsulfanyl-4-(2,5-dichlorophenyl)-1,2,4-triazol-3-yl]ethyl]heptanamide is CCCCCCC(=O)NC(C)c1nnc(SCc2ccccc2)n1-c1cc(Cl)ccc1Cl.

What is the InChIKey of N-[1-[5-benzylsulfanyl-4-(2,5-dichlorophenyl)-1,2,4-triazol-3-yl]ethyl]heptanamide?

The InChIKey is JEQAYQOQVUPSPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28Cl2N4OS/c1-3-4-5-9-12-22(31)27-17(2)23-28-29-24(32-16-18-10-7-6-8-11-18)30(23)21-15-19(25)13-14-20(21)26/h6-8,10-11,13-15,17H,3-5,9,12,16H2,1-2H3,(H,27,31).

What are the key properties of N-[1-[5-benzylsulfanyl-4-(2,5-dichlorophenyl)-1,2,4-triazol-3-yl]ethyl]heptanamide?

N-[1-[5-benzylsulfanyl-4-(2,5-dichlorophenyl)-1,2,4-triazol-3-yl]ethyl]heptanamide has a molecular weight of 491.49 g/mol, XLogP of 7.01, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[5-benzylsulfanyl-4-(2,5-dichlorophenyl)-1,2,4-triazol-3-yl]ethyl]heptanamide is sourced from PubChem (CID 5211378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).