N-[2-(4-chlorophenoxy)ethyl]-2-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide

C20H20ClFN4O2S — CID 27942601

IUPACN-[2-(4-chlorophenoxy)ethyl]-2-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide
SMILESCN(CCOc1ccc(Cl)cc1)C(=O)CSc1nnc(-c2ccccc2F)n1C
InChIInChI=1S/C20H20ClFN4O2S/c1-25(11-12-28-15-9-7-14(21)8-10-15)18(27)13-29-20-24-23-19(26(20)2)16-5-3-4-6-17(16)22/h3-10H,11-13H2,1-2H3
InChIKeyXZDILBKIJWXYIC-UHFFFAOYSA-N
MW434.92 g/mol
LogP3.90
Rot. Bonds8

About N-[2-(4-chlorophenoxy)ethyl]-2-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide

N-[2-(4-chlorophenoxy)ethyl]-2-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide (PubChem CID 27942601) has the molecular formula C20H20ClFN4O2S and a molecular weight of 434.92 g/mol. Its IUPAC name is N-[2-(4-chlorophenoxy)ethyl]-2-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide.

Molecular Properties

Compound NameN-[2-(4-chlorophenoxy)ethyl]-2-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide
PubChem CID27942601
Molecular FormulaC20H20ClFN4O2S
Molecular Weight434.92 g/mol
Exact Mass434.10
IUPAC NameN-[2-(4-chlorophenoxy)ethyl]-2-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide
SMILESCN(CCOc1ccc(Cl)cc1)C(=O)CSc1nnc(-c2ccccc2F)n1C
InChIInChI=1S/C20H20ClFN4O2S/c1-25(11-12-28-15-9-7-14(21)8-10-15)18(27)13-29-20-24-23-19(26(20)2)16-5-3-4-6-17(16)22/h3-10H,11-13H2,1-2H3
InChIKeyXZDILBKIJWXYIC-UHFFFAOYSA-N
XLogP3.90
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.92
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-[2-(4-chlorophenoxy)ethyl]-N-methyl-2-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 8807034
N-[2-(4-chlorophenoxy)ethyl]-N-methyl-2-[(4-methyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide
CID 24519211
N-[[4-(dimethylamino)phenyl]methyl]-2-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide
CID 55372225
N-[3-(4-fluorophenoxy)propyl]-N-methyl-2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 60517598
N-[(4-ethoxyphenyl)methyl]-N-methyl-2-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7815663
2-[[4-amino-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-ethoxyphenyl)methyl]-N-methylacetamide
CID 7989791
2-[[4-amino-5-[(2,6-dimethylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(4-chlorophenoxy)ethyl]-N-methylacetamide
CID 24501472
2-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(4-fluorophenoxy)ethyl]-N-methylacetamide
CID 55431025
N-benzyl-2-[[5-(2-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide
CID 7690545
3-(2-chlorophenyl)-5-[2-(4-fluorophenoxy)ethylsulfanyl]-4-methyl-1,2,4-triazole
CID 7690305
N-[1-(4-chlorophenyl)propyl]-2-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 46526341
2-[[5-(2-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(3-fluorophenyl)methyl]-N-methylacetamide
CID 7690578

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-chlorophenoxy)ethyl]-2-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide?
The IUPAC name of N-[2-(4-chlorophenoxy)ethyl]-2-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide (CID 27942601) is N-[2-(4-chlorophenoxy)ethyl]-2-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide.
What is the SMILES notation for N-[2-(4-chlorophenoxy)ethyl]-2-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide?
The canonical SMILES for N-[2-(4-chlorophenoxy)ethyl]-2-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide is CN(CCOc1ccc(Cl)cc1)C(=O)CSc1nnc(-c2ccccc2F)n1C.
What is the InChIKey of N-[2-(4-chlorophenoxy)ethyl]-2-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide?
The InChIKey is XZDILBKIJWXYIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClFN4O2S/c1-25(11-12-28-15-9-7-14(21)8-10-15)18(27)13-29-20-24-23-19(26(20)2)16-5-3-4-6-17(16)22/h3-10H,11-13H2,1-2H3.
What are the key properties of N-[2-(4-chlorophenoxy)ethyl]-2-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide?
N-[2-(4-chlorophenoxy)ethyl]-2-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide has a molecular weight of 434.92 g/mol, XLogP of 3.90, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-chlorophenoxy)ethyl]-2-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide is sourced from PubChem (CID 27942601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).