2-[[5-[(4-fluorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylethyl)acetamide

C20H21FN4O2S — CID 17305368

IUPAC2-[[5-[(4-fluorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylethyl)acetamide
SMILESCn1c(COc2ccc(F)cc2)nnc1SCC(=O)NCCc1ccccc1
InChIInChI=1S/C20H21FN4O2S/c1-25-18(13-27-17-9-7-16(21)8-10-17)23-24-20(25)28-14-19(26)22-12-11-15-5-3-2-4-6-15/h2-10H,11-14H2,1H3,(H,22,26)
InChIKeyLGFRUULRIBPVPG-UHFFFAOYSA-N
MW400.48 g/mol
LogP2.98
Rot. Bonds9

About 2-[[5-[(4-fluorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylethyl)acetamide

2-[[5-[(4-fluorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylethyl)acetamide (PubChem CID 17305368) has the molecular formula C20H21FN4O2S and a molecular weight of 400.48 g/mol. Its IUPAC name is 2-[[5-[(4-fluorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylethyl)acetamide.

Molecular Properties

Compound Name2-[[5-[(4-fluorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylethyl)acetamide
PubChem CID17305368
Molecular FormulaC20H21FN4O2S
Molecular Weight400.48 g/mol
Exact Mass400.14
IUPAC Name2-[[5-[(4-fluorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylethyl)acetamide
SMILESCn1c(COc2ccc(F)cc2)nnc1SCC(=O)NCCc1ccccc1
InChIInChI=1S/C20H21FN4O2S/c1-25-18(13-27-17-9-7-16(21)8-10-17)23-24-20(25)28-14-19(26)22-12-11-15-5-3-2-4-6-15/h2-10H,11-14H2,1H3,(H,22,26)
InChIKeyLGFRUULRIBPVPG-UHFFFAOYSA-N
XLogP2.98
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 ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Related Compounds

2-[[4-methyl-5-[(2-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylethyl)acetamide
CID 1232451
2-[[5-[1-(4-fluorophenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylethyl)acetamide
CID 19640474
N-[(4-chlorophenyl)methyl]-2-[[5-[(4-fluorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19633574
N-benzyl-2-[[4-ethyl-5-[(4-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19633687
N-(2-ethoxyphenyl)-2-[[5-[(4-fluorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19633550
2-[[4-amino-5-[(4-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(3,3-diphenylpropyl)acetamide
CID 27093680
N-(4-ethylphenyl)-2-[[5-[(4-fluorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19633540
2-[[5-[(4-fluorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide
CID 17305360
N-[2-(4-fluorophenyl)ethyl]-2-[[5-[(2-methylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 37284662
2-[4-methyl-5-[2-oxo-2-(2-phenylethylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]-N-phenylacetamide
CID 126347475
N-cycloheptyl-2-[[5-[(4-fluorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 17268325
2-[[5-(benzenesulfonylmethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylethyl)acetamide
CID 23406192

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[(4-fluorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylethyl)acetamide?
The IUPAC name of 2-[[5-[(4-fluorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylethyl)acetamide (CID 17305368) is 2-[[5-[(4-fluorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylethyl)acetamide.
What is the SMILES notation for 2-[[5-[(4-fluorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylethyl)acetamide?
The canonical SMILES for 2-[[5-[(4-fluorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylethyl)acetamide is Cn1c(COc2ccc(F)cc2)nnc1SCC(=O)NCCc1ccccc1.
What is the InChIKey of 2-[[5-[(4-fluorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylethyl)acetamide?
The InChIKey is LGFRUULRIBPVPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21FN4O2S/c1-25-18(13-27-17-9-7-16(21)8-10-17)23-24-20(25)28-14-19(26)22-12-11-15-5-3-2-4-6-15/h2-10H,11-14H2,1H3,(H,22,26).
What are the key properties of 2-[[5-[(4-fluorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylethyl)acetamide?
2-[[5-[(4-fluorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylethyl)acetamide has a molecular weight of 400.48 g/mol, XLogP of 2.98, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[(4-fluorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylethyl)acetamide is sourced from PubChem (CID 17305368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).