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

C25H30Cl2N4OS — CID 42745950

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

N-[1-[5-benzylsulfanyl-4-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]ethyl]octanamide (PubChem CID 42745950) has the molecular formula C25H30Cl2N4OS and a molecular weight of 505.52 g/mol. Its IUPAC name is N-[1-[5-benzylsulfanyl-4-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]ethyl]octanamide.

Molecular Properties

• Compound Name: N-[1-[5-benzylsulfanyl-4-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]ethyl]octanamide
• PubChem CID: 42745950
• Molecular Formula: C25H30Cl2N4OS
• Molecular Weight: 505.52 g/mol
• Exact Mass: 504.15
• IUPAC Name: N-[1-[5-benzylsulfanyl-4-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]ethyl]octanamide
• SMILES: CCCCCCCC(=O)NC(C)c1nnc(SCc2ccccc2)n1-c1ccc(Cl)cc1Cl
• InChI: InChI=1S/C25H30Cl2N4OS/c1-3-4-5-6-10-13-23(32)28-18(2)24-29-30-25(33-17-19-11-8-7-9-12-19)31(24)22-15-14-20(26)16-21(22)27/h7-9,11-12,14-16,18H,3-6,10,13,17H2,1-2H3,(H,28,32)
• InChIKey: QATAJPPCEMSGEG-UHFFFAOYSA-N
• XLogP: 7.40
• TPSA: 59.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	505.52
LogP ≤ 5	7.40
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-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]ethyl]octanamide?

The IUPAC name of N-[1-[5-benzylsulfanyl-4-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]ethyl]octanamide (CID 42745950) is N-[1-[5-benzylsulfanyl-4-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]ethyl]octanamide.

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

The canonical SMILES for N-[1-[5-benzylsulfanyl-4-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]ethyl]octanamide is CCCCCCCC(=O)NC(C)c1nnc(SCc2ccccc2)n1-c1ccc(Cl)cc1Cl.

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

The InChIKey is QATAJPPCEMSGEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30Cl2N4OS/c1-3-4-5-6-10-13-23(32)28-18(2)24-29-30-25(33-17-19-11-8-7-9-12-19)31(24)22-15-14-20(26)16-21(22)27/h7-9,11-12,14-16,18H,3-6,10,13,17H2,1-2H3,(H,28,32).

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

N-[1-[5-benzylsulfanyl-4-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]ethyl]octanamide has a molecular weight of 505.52 g/mol, XLogP of 7.40, 12 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-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]ethyl]octanamide is sourced from PubChem (CID 42745950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).