N-[(4-chlorophenyl)methyl]-2-[[5-[1-(3,5-dimethylphenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide

C24H27ClN4O2S — CID 17306278

About N-[(4-chlorophenyl)methyl]-2-[[5-[1-(3,5-dimethylphenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-[(4-chlorophenyl)methyl]-2-[[5-[1-(3,5-dimethylphenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 17306278) has the molecular formula C24H27ClN4O2S and a molecular weight of 471.03 g/mol. Its IUPAC name is N-[(4-chlorophenyl)methyl]-2-[[5-[1-(3,5-dimethylphenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-[(4-chlorophenyl)methyl]-2-[[5-[1-(3,5-dimethylphenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
• PubChem CID: 17306278
• Molecular Formula: C24H27ClN4O2S
• Molecular Weight: 471.03 g/mol
• Exact Mass: 470.15
• IUPAC Name: N-[(4-chlorophenyl)methyl]-2-[[5-[1-(3,5-dimethylphenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
• SMILES: C=CCn1c(SCC(=O)NCc2ccc(Cl)cc2)nnc1C(C)Oc1cc(C)cc(C)c1
• InChI: InChI=1S/C24H27ClN4O2S/c1-5-10-29-23(18(4)31-21-12-16(2)11-17(3)13-21)27-28-24(29)32-15-22(30)26-14-19-6-8-20(25)9-7-19/h5-9,11-13,18H,1,10,14-15H2,2-4H3,(H,26,30)
• InChIKey: FCGCCINUYLJMIP-UHFFFAOYSA-N
• XLogP: 5.28
• TPSA: 69.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	471.03
LogP ≤ 5	5.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(4-chlorophenyl)methyl]-2-[[5-[1-(3,5-dimethylphenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?

The IUPAC name of N-[(4-chlorophenyl)methyl]-2-[[5-[1-(3,5-dimethylphenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 17306278) is N-[(4-chlorophenyl)methyl]-2-[[5-[1-(3,5-dimethylphenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

What is the SMILES notation for N-[(4-chlorophenyl)methyl]-2-[[5-[1-(3,5-dimethylphenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?

The canonical SMILES for N-[(4-chlorophenyl)methyl]-2-[[5-[1-(3,5-dimethylphenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is C=CCn1c(SCC(=O)NCc2ccc(Cl)cc2)nnc1C(C)Oc1cc(C)cc(C)c1.

What is the InChIKey of N-[(4-chlorophenyl)methyl]-2-[[5-[1-(3,5-dimethylphenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?

The InChIKey is FCGCCINUYLJMIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27ClN4O2S/c1-5-10-29-23(18(4)31-21-12-16(2)11-17(3)13-21)27-28-24(29)32-15-22(30)26-14-19-6-8-20(25)9-7-19/h5-9,11-13,18H,1,10,14-15H2,2-4H3,(H,26,30).

What are the key properties of N-[(4-chlorophenyl)methyl]-2-[[5-[1-(3,5-dimethylphenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?

N-[(4-chlorophenyl)methyl]-2-[[5-[1-(3,5-dimethylphenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 471.03 g/mol, XLogP of 5.28, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(4-chlorophenyl)methyl]-2-[[5-[1-(3,5-dimethylphenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 17306278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).