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

C21H21Cl2FN4O2S — CID 2221437

IUPAC2-[[5-[3-(2,4-dichlorophenoxy)propyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-fluorophenyl)acetamide
SMILESCCn1c(CCCOc2ccc(Cl)cc2Cl)nnc1SCC(=O)Nc1cccc(F)c1
InChIInChI=1S/C21H21Cl2FN4O2S/c1-2-28-19(7-4-10-30-18-9-8-14(22)11-17(18)23)26-27-21(28)31-13-20(29)25-16-6-3-5-15(24)12-16/h3,5-6,8-9,11-12H,2,4,7,10,13H2,1H3,(H,25,29)
InChIKeyRSCPPNKDEMGWPX-UHFFFAOYSA-N
MW483.40 g/mol
LogP5.49
Rot. Bonds10

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

2-[[5-[3-(2,4-dichlorophenoxy)propyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-fluorophenyl)acetamide (PubChem CID 2221437) has the molecular formula C21H21Cl2FN4O2S and a molecular weight of 483.40 g/mol. Its IUPAC name is 2-[[5-[3-(2,4-dichlorophenoxy)propyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-fluorophenyl)acetamide.

Molecular Properties

Compound Name2-[[5-[3-(2,4-dichlorophenoxy)propyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-fluorophenyl)acetamide
PubChem CID2221437
Molecular FormulaC21H21Cl2FN4O2S
Molecular Weight483.40 g/mol
Exact Mass482.07
IUPAC Name2-[[5-[3-(2,4-dichlorophenoxy)propyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-fluorophenyl)acetamide
SMILESCCn1c(CCCOc2ccc(Cl)cc2Cl)nnc1SCC(=O)Nc1cccc(F)c1
InChIInChI=1S/C21H21Cl2FN4O2S/c1-2-28-19(7-4-10-30-18-9-8-14(22)11-17(18)23)26-27-21(28)31-13-20(29)25-16-6-3-5-15(24)12-16/h3,5-6,8-9,11-12H,2,4,7,10,13H2,1H3,(H,25,29)
InChIKeyRSCPPNKDEMGWPX-UHFFFAOYSA-N
XLogP5.49
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.40
LogP ≤ 55.49
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-(3-fluorophenyl)acetamide?
The IUPAC name of 2-[[5-[3-(2,4-dichlorophenoxy)propyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-fluorophenyl)acetamide (CID 2221437) is 2-[[5-[3-(2,4-dichlorophenoxy)propyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-fluorophenyl)acetamide.
What is the SMILES notation for 2-[[5-[3-(2,4-dichlorophenoxy)propyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-fluorophenyl)acetamide?
The canonical SMILES for 2-[[5-[3-(2,4-dichlorophenoxy)propyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-fluorophenyl)acetamide is CCn1c(CCCOc2ccc(Cl)cc2Cl)nnc1SCC(=O)Nc1cccc(F)c1.
What is the InChIKey of 2-[[5-[3-(2,4-dichlorophenoxy)propyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-fluorophenyl)acetamide?
The InChIKey is RSCPPNKDEMGWPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21Cl2FN4O2S/c1-2-28-19(7-4-10-30-18-9-8-14(22)11-17(18)23)26-27-21(28)31-13-20(29)25-16-6-3-5-15(24)12-16/h3,5-6,8-9,11-12H,2,4,7,10,13H2,1H3,(H,25,29).
What are the key properties of 2-[[5-[3-(2,4-dichlorophenoxy)propyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-fluorophenyl)acetamide?
2-[[5-[3-(2,4-dichlorophenoxy)propyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-fluorophenyl)acetamide has a molecular weight of 483.40 g/mol, XLogP of 5.49, 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-(3-fluorophenyl)acetamide is sourced from PubChem (CID 2221437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).