N-[2-(2,4-dichlorophenyl)ethyl]-5-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]pentanamide

C21H24Cl2N4O2S — CID 42731043

About N-[2-(2,4-dichlorophenyl)ethyl]-5-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]pentanamide

N-[2-(2,4-dichlorophenyl)ethyl]-5-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]pentanamide (PubChem CID 42731043) has the molecular formula C21H24Cl2N4O2S and a molecular weight of 467.42 g/mol. Its IUPAC name is N-[2-(2,4-dichlorophenyl)ethyl]-5-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]pentanamide.

Molecular Properties

• Compound Name: N-[2-(2,4-dichlorophenyl)ethyl]-5-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]pentanamide
• PubChem CID: 42731043
• Molecular Formula: C21H24Cl2N4O2S
• Molecular Weight: 467.42 g/mol
• Exact Mass: 466.10
• IUPAC Name: N-[2-(2,4-dichlorophenyl)ethyl]-5-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]pentanamide
• SMILES: CCn1c(SCCCCC(=O)NCCc2ccc(Cl)cc2Cl)nnc1-c1ccco1
• InChI: InChI=1S/C21H24Cl2N4O2S/c1-2-27-20(18-6-5-12-29-18)25-26-21(27)30-13-4-3-7-19(28)24-11-10-15-8-9-16(22)14-17(15)23/h5-6,8-9,12,14H,2-4,7,10-11,13H2,1H3,(H,24,28)
• InChIKey: LHWAFBHVMFQFMY-UHFFFAOYSA-N
• XLogP: 5.49
• TPSA: 72.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	467.42
LogP ≤ 5	5.49
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]-5-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]pentanamide?

The IUPAC name of N-[2-(2,4-dichlorophenyl)ethyl]-5-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]pentanamide (CID 42731043) is N-[2-(2,4-dichlorophenyl)ethyl]-5-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]pentanamide.

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

The canonical SMILES for N-[2-(2,4-dichlorophenyl)ethyl]-5-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]pentanamide is CCn1c(SCCCCC(=O)NCCc2ccc(Cl)cc2Cl)nnc1-c1ccco1.

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

The InChIKey is LHWAFBHVMFQFMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24Cl2N4O2S/c1-2-27-20(18-6-5-12-29-18)25-26-21(27)30-13-4-3-7-19(28)24-11-10-15-8-9-16(22)14-17(15)23/h5-6,8-9,12,14H,2-4,7,10-11,13H2,1H3,(H,24,28).

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

N-[2-(2,4-dichlorophenyl)ethyl]-5-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]pentanamide has a molecular weight of 467.42 g/mol, XLogP of 5.49, 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]-5-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]pentanamide is sourced from PubChem (CID 42731043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).