2-[[5-[1-(2-chloro-4-fluorophenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopentylacetamide

C18H22ClFN4O2S — CID 17307122

IUPAC2-[[5-[1-(2-chloro-4-fluorophenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopentylacetamide
SMILESCC(Oc1ccc(F)cc1Cl)c1nnc(SCC(=O)NC2CCCC2)n1C
InChIInChI=1S/C18H22ClFN4O2S/c1-11(26-15-8-7-12(20)9-14(15)19)17-22-23-18(24(17)2)27-10-16(25)21-13-5-3-4-6-13/h7-9,11,13H,3-6,10H2,1-2H3,(H,21,25)
InChIKeyUVZYBAHHOHUEFE-UHFFFAOYSA-N
MW412.92 g/mol
LogP3.90
Rot. Bonds7

About 2-[[5-[1-(2-chloro-4-fluorophenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopentylacetamide

2-[[5-[1-(2-chloro-4-fluorophenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopentylacetamide (PubChem CID 17307122) has the molecular formula C18H22ClFN4O2S and a molecular weight of 412.92 g/mol. Its IUPAC name is 2-[[5-[1-(2-chloro-4-fluorophenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopentylacetamide.

Molecular Properties

Compound Name2-[[5-[1-(2-chloro-4-fluorophenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopentylacetamide
PubChem CID17307122
Molecular FormulaC18H22ClFN4O2S
Molecular Weight412.92 g/mol
Exact Mass412.11
IUPAC Name2-[[5-[1-(2-chloro-4-fluorophenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopentylacetamide
SMILESCC(Oc1ccc(F)cc1Cl)c1nnc(SCC(=O)NC2CCCC2)n1C
InChIInChI=1S/C18H22ClFN4O2S/c1-11(26-15-8-7-12(20)9-14(15)19)17-22-23-18(24(17)2)27-10-16(25)21-13-5-3-4-6-13/h7-9,11,13H,3-6,10H2,1-2H3,(H,21,25)
InChIKeyUVZYBAHHOHUEFE-UHFFFAOYSA-N
XLogP3.90
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.92
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[[5-[1-(2-chloro-4-fluorophenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopentylacetamide with MolForge

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Related Compounds

N-cyclohexyl-2-[[5-[1-(2,4-difluorophenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 17305829
N-cyclopentyl-2-[[5-[1-(2,4-dichlorophenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19639827
2-[[5-[(1S)-1-(2-chloro-5-methylphenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-cycloheptylacetamide
CID 27527870
N-cycloheptyl-2-[[5-[1-(4-fluorophenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19640473
2-[[5-[1-(4-chloro-3-methylphenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-cycloheptylacetamide
CID 19641110
2-[[5-[1-(2-chloro-4-fluorophenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-propan-2-ylphenyl)acetamide
CID 19640702
2-[[5-[1-(2-chloro-4-fluorophenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-ethylphenyl)acetamide
CID 19640700
ethyl 2-[[5-[1-(2-chloro-4-fluorophenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 19640734
2-[[5-[1-(2-chloro-4-fluorophenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4-dimethylphenyl)acetamide
CID 19640695
N-cyclohexyl-2-[[4-methyl-5-(1-phenoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 6498190
N-(2-chloro-4-fluorophenyl)-2-[[5-[1-(2-chlorophenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 43884534
2-[[5-[1-(2-chloro-4-fluorophenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)acetamide
CID 19640726

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[1-(2-chloro-4-fluorophenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopentylacetamide?
The IUPAC name of 2-[[5-[1-(2-chloro-4-fluorophenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopentylacetamide (CID 17307122) is 2-[[5-[1-(2-chloro-4-fluorophenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopentylacetamide.
What is the SMILES notation for 2-[[5-[1-(2-chloro-4-fluorophenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopentylacetamide?
The canonical SMILES for 2-[[5-[1-(2-chloro-4-fluorophenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopentylacetamide is CC(Oc1ccc(F)cc1Cl)c1nnc(SCC(=O)NC2CCCC2)n1C.
What is the InChIKey of 2-[[5-[1-(2-chloro-4-fluorophenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopentylacetamide?
The InChIKey is UVZYBAHHOHUEFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22ClFN4O2S/c1-11(26-15-8-7-12(20)9-14(15)19)17-22-23-18(24(17)2)27-10-16(25)21-13-5-3-4-6-13/h7-9,11,13H,3-6,10H2,1-2H3,(H,21,25).
What are the key properties of 2-[[5-[1-(2-chloro-4-fluorophenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopentylacetamide?
2-[[5-[1-(2-chloro-4-fluorophenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopentylacetamide has a molecular weight of 412.92 g/mol, XLogP of 3.90, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[1-(2-chloro-4-fluorophenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopentylacetamide is sourced from PubChem (CID 17307122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).