2-[[5-[3-(2,4-dichlorophenoxy)propyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(5-fluoro-2-methylphenyl)acetamide

C22H23Cl2FN4O2S — CID 2214031

IUPAC2-[[5-[3-(2,4-dichlorophenoxy)propyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(5-fluoro-2-methylphenyl)acetamide
SMILESCCn1c(CCCOc2ccc(Cl)cc2Cl)nnc1SCC(=O)Nc1cc(F)ccc1C
InChIInChI=1S/C22H23Cl2FN4O2S/c1-3-29-20(5-4-10-31-19-9-7-15(23)11-17(19)24)27-28-22(29)32-13-21(30)26-18-12-16(25)8-6-14(18)2/h6-9,11-12H,3-5,10,13H2,1-2H3,(H,26,30)
InChIKeyZFIQVPDWMSHLKO-UHFFFAOYSA-N
MW497.42 g/mol
LogP5.79
Rot. Bonds10

About 2-[[5-[3-(2,4-dichlorophenoxy)propyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(5-fluoro-2-methylphenyl)acetamide

2-[[5-[3-(2,4-dichlorophenoxy)propyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(5-fluoro-2-methylphenyl)acetamide (PubChem CID 2214031) has the molecular formula C22H23Cl2FN4O2S and a molecular weight of 497.42 g/mol. Its IUPAC name is 2-[[5-[3-(2,4-dichlorophenoxy)propyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(5-fluoro-2-methylphenyl)acetamide.

Molecular Properties

Compound Name2-[[5-[3-(2,4-dichlorophenoxy)propyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(5-fluoro-2-methylphenyl)acetamide
PubChem CID2214031
Molecular FormulaC22H23Cl2FN4O2S
Molecular Weight497.42 g/mol
Exact Mass496.09
IUPAC Name2-[[5-[3-(2,4-dichlorophenoxy)propyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(5-fluoro-2-methylphenyl)acetamide
SMILESCCn1c(CCCOc2ccc(Cl)cc2Cl)nnc1SCC(=O)Nc1cc(F)ccc1C
InChIInChI=1S/C22H23Cl2FN4O2S/c1-3-29-20(5-4-10-31-19-9-7-15(23)11-17(19)24)27-28-22(29)32-13-21(30)26-18-12-16(25)8-6-14(18)2/h6-9,11-12H,3-5,10,13H2,1-2H3,(H,26,30)
InChIKeyZFIQVPDWMSHLKO-UHFFFAOYSA-N
XLogP5.79
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.42
LogP ≤ 55.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-[3-(2,4-dichlorophenoxy)propyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(5-fluoro-2-methylphenyl)acetamide?
The IUPAC name of 2-[[5-[3-(2,4-dichlorophenoxy)propyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(5-fluoro-2-methylphenyl)acetamide (CID 2214031) is 2-[[5-[3-(2,4-dichlorophenoxy)propyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(5-fluoro-2-methylphenyl)acetamide.
What is the SMILES notation for 2-[[5-[3-(2,4-dichlorophenoxy)propyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(5-fluoro-2-methylphenyl)acetamide?
The canonical SMILES for 2-[[5-[3-(2,4-dichlorophenoxy)propyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(5-fluoro-2-methylphenyl)acetamide is CCn1c(CCCOc2ccc(Cl)cc2Cl)nnc1SCC(=O)Nc1cc(F)ccc1C.
What is the InChIKey of 2-[[5-[3-(2,4-dichlorophenoxy)propyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(5-fluoro-2-methylphenyl)acetamide?
The InChIKey is ZFIQVPDWMSHLKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23Cl2FN4O2S/c1-3-29-20(5-4-10-31-19-9-7-15(23)11-17(19)24)27-28-22(29)32-13-21(30)26-18-12-16(25)8-6-14(18)2/h6-9,11-12H,3-5,10,13H2,1-2H3,(H,26,30).
What are the key properties of 2-[[5-[3-(2,4-dichlorophenoxy)propyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(5-fluoro-2-methylphenyl)acetamide?
2-[[5-[3-(2,4-dichlorophenoxy)propyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(5-fluoro-2-methylphenyl)acetamide has a molecular weight of 497.42 g/mol, XLogP of 5.79, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[3-(2,4-dichlorophenoxy)propyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(5-fluoro-2-methylphenyl)acetamide is sourced from PubChem (CID 2214031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).