N-[[4-ethyl-5-(2-phenoxyethylsulfanyl)-1,2,4-triazol-3-yl]methyl]-2-fluorobenzamide

C20H21FN4O2S — CID 2238184

IUPACN-[[4-ethyl-5-(2-phenoxyethylsulfanyl)-1,2,4-triazol-3-yl]methyl]-2-fluorobenzamide
SMILESCCn1c(CNC(=O)c2ccccc2F)nnc1SCCOc1ccccc1
InChIInChI=1S/C20H21FN4O2S/c1-2-25-18(14-22-19(26)16-10-6-7-11-17(16)21)23-24-20(25)28-13-12-27-15-8-4-3-5-9-15/h3-11H,2,12-14H2,1H3,(H,22,26)
InChIKeyLCLDZTXLYYKWJF-UHFFFAOYSA-N
MW400.48 g/mol
LogP3.54
Rot. Bonds9

About N-[[4-ethyl-5-(2-phenoxyethylsulfanyl)-1,2,4-triazol-3-yl]methyl]-2-fluorobenzamide

N-[[4-ethyl-5-(2-phenoxyethylsulfanyl)-1,2,4-triazol-3-yl]methyl]-2-fluorobenzamide (PubChem CID 2238184) has the molecular formula C20H21FN4O2S and a molecular weight of 400.48 g/mol. Its IUPAC name is N-[[4-ethyl-5-(2-phenoxyethylsulfanyl)-1,2,4-triazol-3-yl]methyl]-2-fluorobenzamide.

Molecular Properties

Compound NameN-[[4-ethyl-5-(2-phenoxyethylsulfanyl)-1,2,4-triazol-3-yl]methyl]-2-fluorobenzamide
PubChem CID2238184
Molecular FormulaC20H21FN4O2S
Molecular Weight400.48 g/mol
Exact Mass400.14
IUPAC NameN-[[4-ethyl-5-(2-phenoxyethylsulfanyl)-1,2,4-triazol-3-yl]methyl]-2-fluorobenzamide
SMILESCCn1c(CNC(=O)c2ccccc2F)nnc1SCCOc1ccccc1
InChIInChI=1S/C20H21FN4O2S/c1-2-25-18(14-22-19(26)16-10-6-7-11-17(16)21)23-24-20(25)28-13-12-27-15-8-4-3-5-9-15/h3-11H,2,12-14H2,1H3,(H,22,26)
InChIKeyLCLDZTXLYYKWJF-UHFFFAOYSA-N
XLogP3.54
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.48
LogP ≤ 53.54
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 N-[[4-ethyl-5-(2-phenoxyethylsulfanyl)-1,2,4-triazol-3-yl]methyl]-2-fluorobenzamide?
The IUPAC name of N-[[4-ethyl-5-(2-phenoxyethylsulfanyl)-1,2,4-triazol-3-yl]methyl]-2-fluorobenzamide (CID 2238184) is N-[[4-ethyl-5-(2-phenoxyethylsulfanyl)-1,2,4-triazol-3-yl]methyl]-2-fluorobenzamide.
What is the SMILES notation for N-[[4-ethyl-5-(2-phenoxyethylsulfanyl)-1,2,4-triazol-3-yl]methyl]-2-fluorobenzamide?
The canonical SMILES for N-[[4-ethyl-5-(2-phenoxyethylsulfanyl)-1,2,4-triazol-3-yl]methyl]-2-fluorobenzamide is CCn1c(CNC(=O)c2ccccc2F)nnc1SCCOc1ccccc1.
What is the InChIKey of N-[[4-ethyl-5-(2-phenoxyethylsulfanyl)-1,2,4-triazol-3-yl]methyl]-2-fluorobenzamide?
The InChIKey is LCLDZTXLYYKWJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21FN4O2S/c1-2-25-18(14-22-19(26)16-10-6-7-11-17(16)21)23-24-20(25)28-13-12-27-15-8-4-3-5-9-15/h3-11H,2,12-14H2,1H3,(H,22,26).
What are the key properties of N-[[4-ethyl-5-(2-phenoxyethylsulfanyl)-1,2,4-triazol-3-yl]methyl]-2-fluorobenzamide?
N-[[4-ethyl-5-(2-phenoxyethylsulfanyl)-1,2,4-triazol-3-yl]methyl]-2-fluorobenzamide has a molecular weight of 400.48 g/mol, XLogP of 3.54, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-ethyl-5-(2-phenoxyethylsulfanyl)-1,2,4-triazol-3-yl]methyl]-2-fluorobenzamide is sourced from PubChem (CID 2238184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).