2-[[5-[(2-fluorophenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-piperidin-1-ylethanone

C22H23FN4O2S — CID 2649322

IUPAC2-[[5-[(2-fluorophenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-piperidin-1-ylethanone
SMILESO=C(CSc1nnc(COc2ccccc2F)n1-c1ccccc1)N1CCCCC1
InChIInChI=1S/C22H23FN4O2S/c23-18-11-5-6-12-19(18)29-15-20-24-25-22(27(20)17-9-3-1-4-10-17)30-16-21(28)26-13-7-2-8-14-26/h1,3-6,9-12H,2,7-8,13-16H2
InChIKeyCFYGIHBJXIKPPN-UHFFFAOYSA-N
MW426.52 g/mol
LogP4.09
Rot. Bonds7

About 2-[[5-[(2-fluorophenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-piperidin-1-ylethanone

2-[[5-[(2-fluorophenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-piperidin-1-ylethanone (PubChem CID 2649322) has the molecular formula C22H23FN4O2S and a molecular weight of 426.52 g/mol. Its IUPAC name is 2-[[5-[(2-fluorophenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-piperidin-1-ylethanone.

Molecular Properties

Compound Name2-[[5-[(2-fluorophenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-piperidin-1-ylethanone
PubChem CID2649322
Molecular FormulaC22H23FN4O2S
Molecular Weight426.52 g/mol
Exact Mass426.15
IUPAC Name2-[[5-[(2-fluorophenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-piperidin-1-ylethanone
SMILESO=C(CSc1nnc(COc2ccccc2F)n1-c1ccccc1)N1CCCCC1
InChIInChI=1S/C22H23FN4O2S/c23-18-11-5-6-12-19(18)29-15-20-24-25-22(27(20)17-9-3-1-4-10-17)30-16-21(28)26-13-7-2-8-14-26/h1,3-6,9-12H,2,7-8,13-16H2
InChIKeyCFYGIHBJXIKPPN-UHFFFAOYSA-N
XLogP4.09
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.52
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-[[5-[(2-fluorophenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-piperidin-1-ylethanone with MolForge

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Related Compounds

2-((5-(phenoxymethyl)-4-phenyl-4H-1,2,4-triazol-3-yl)sulfanyl)acetic acid
CID 373871
3-(Benzylthio)-5-(phenoxymethyl)-4-phenyl-4H-1,2,4-triazole
CID 1162727
2-(4-Ethyl-5-methyl-4H-[1,2,4]triazol-3-ylsulfanyl)-N-(2-methoxy-phenyl)-acetamide
CID 864675
2-[[4-(2-Methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-ylethanone
CID 2116064
N-(2,5-Dimethoxy-phenyl)-2-(4-ethyl-5-phenoxymethyl-4H-[1,2,4]triazol-3-ylsulfanyl)-acetamide
CID 649453
2-(5-Phenoxymethyl-4-phenyl-4H-[1,2,4]triazol-3-ylsulfanyl)-propionic acid
CID 3144281
({2-[4-Ethyl-5-(4-methoxy-phenoxymethyl)-4H-[1,2,4]triazol-3-ylsulfanyl]-acetyl}-phenyl-amino)-acetic acid ethyl ester
CID 3149074
2-{[4-ethyl-5-(phenoxymethyl)-4H-1,2,4-triazol-3-yl]sulfanyl}-N-(2-methoxy-5-methylphenyl)acetamide
CID 3965153
2-[4-(2-Ethoxy-phenyl)-5-p-tolyloxymethyl-4H-[1,2,4]triazol-3-ylsulfanyl]-acetamide
CID 647755
2-[5-[(4-Fluoro-phenylamino)-methyl]-4-(3-methoxy-phenyl)-4H-[1,2,4]triazol-3-ylsulfanyl]-acetamide
CID 650953
2-[4-(2-Ethoxy-phenyl)-5-phenoxymethyl-4H-[1,2,4]triazol-3-ylsulfanyl]-acetamide
CID 653234
4-(4-Methyl-5-phenoxymethyl-4H-[1,2,4]triazol-3-ylsulfanylmethyl)-1H-quinolin-2-one
CID 655261

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[(2-fluorophenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-piperidin-1-ylethanone?
The IUPAC name of 2-[[5-[(2-fluorophenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-piperidin-1-ylethanone (CID 2649322) is 2-[[5-[(2-fluorophenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-piperidin-1-ylethanone.
What is the SMILES notation for 2-[[5-[(2-fluorophenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-piperidin-1-ylethanone?
The canonical SMILES for 2-[[5-[(2-fluorophenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-piperidin-1-ylethanone is O=C(CSc1nnc(COc2ccccc2F)n1-c1ccccc1)N1CCCCC1.
What is the InChIKey of 2-[[5-[(2-fluorophenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-piperidin-1-ylethanone?
The InChIKey is CFYGIHBJXIKPPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23FN4O2S/c23-18-11-5-6-12-19(18)29-15-20-24-25-22(27(20)17-9-3-1-4-10-17)30-16-21(28)26-13-7-2-8-14-26/h1,3-6,9-12H,2,7-8,13-16H2.
What are the key properties of 2-[[5-[(2-fluorophenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-piperidin-1-ylethanone?
2-[[5-[(2-fluorophenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-piperidin-1-ylethanone has a molecular weight of 426.52 g/mol, XLogP of 4.09, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[(2-fluorophenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-piperidin-1-ylethanone is sourced from PubChem (CID 2649322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).