1-(4-fluorophenyl)-2-[[4-(furan-2-ylmethyl)-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone

C22H18FN3O3S — CID 667293

IUPAC1-(4-fluorophenyl)-2-[[4-(furan-2-ylmethyl)-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
SMILESO=C(CSc1nnc(COc2ccccc2)n1Cc1ccco1)c1ccc(F)cc1
InChIInChI=1S/C22H18FN3O3S/c23-17-10-8-16(9-11-17)20(27)15-30-22-25-24-21(14-29-18-5-2-1-3-6-18)26(22)13-19-7-4-12-28-19/h1-12H,13-15H2
InChIKeyLZGGMIYLNQXAPB-UHFFFAOYSA-N
MW423.47 g/mol
LogP4.61
Rot. Bonds9

About 1-(4-fluorophenyl)-2-[[4-(furan-2-ylmethyl)-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone

1-(4-fluorophenyl)-2-[[4-(furan-2-ylmethyl)-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone (PubChem CID 667293) has the molecular formula C22H18FN3O3S and a molecular weight of 423.47 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-2-[[4-(furan-2-ylmethyl)-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone.

Molecular Properties

Compound Name1-(4-fluorophenyl)-2-[[4-(furan-2-ylmethyl)-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
PubChem CID667293
Molecular FormulaC22H18FN3O3S
Molecular Weight423.47 g/mol
Exact Mass423.11
IUPAC Name1-(4-fluorophenyl)-2-[[4-(furan-2-ylmethyl)-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
SMILESO=C(CSc1nnc(COc2ccccc2)n1Cc1ccco1)c1ccc(F)cc1
InChIInChI=1S/C22H18FN3O3S/c23-17-10-8-16(9-11-17)20(27)15-30-22-25-24-21(14-29-18-5-2-1-3-6-18)26(22)13-19-7-4-12-28-19/h1-12H,13-15H2
InChIKeyLZGGMIYLNQXAPB-UHFFFAOYSA-N
XLogP4.61
TPSA70.15 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.47
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 1-(4-fluorophenyl)-2-[[4-(furan-2-ylmethyl)-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone with MolForge

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Related Compounds

CID 11305766
CID 11305766
3-(2-furyl)-6-phenyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
CID 746040
3-(furan-2-yl)-6-(4-methoxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
CID 938394
4-benzyl-3-(benzylsulfanyl)-5-(furan-2-yl)-4H-1,2,4-triazole
CID 2234685
1-[5-Benzylsulfanyl-3-(furan-2-yl)-1,2,4-triazol-1-yl]-3-phenylpropan-1-one
CID 3586645
3-(2-Furyl)-5-((3-methoxybenzyl)thio)-4-methyl-4H-1,2,4-triazole
CID 662459
4-Ethyl-3-(2-furyl)-5-((3-methoxybenzyl)thio)-4H-1,2,4-triazole
CID 662913
Cinnamyl 5-(2-furyl)-4-methyl-4H-1,2,4-triazol-3-YL sulfide
CID 1987920
4-Ethyl-3-(2-furyl)-5-((3-(trifluoromethyl)benzyl)thio)-4H-1,2,4-triazole
CID 662426
2-[[4-(Furan-2-ylmethyl)-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 857158
1-[5-Benzylsulfanyl-3-(furan-2-yl)-1,2,4-triazol-1-yl]butan-1-one
CID 3586644
6-(4-ethoxyphenyl)-3-(furan-2-yl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
CID 3629419

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-2-[[4-(furan-2-ylmethyl)-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The IUPAC name of 1-(4-fluorophenyl)-2-[[4-(furan-2-ylmethyl)-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone (CID 667293) is 1-(4-fluorophenyl)-2-[[4-(furan-2-ylmethyl)-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone.
What is the SMILES notation for 1-(4-fluorophenyl)-2-[[4-(furan-2-ylmethyl)-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The canonical SMILES for 1-(4-fluorophenyl)-2-[[4-(furan-2-ylmethyl)-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone is O=C(CSc1nnc(COc2ccccc2)n1Cc1ccco1)c1ccc(F)cc1.
What is the InChIKey of 1-(4-fluorophenyl)-2-[[4-(furan-2-ylmethyl)-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The InChIKey is LZGGMIYLNQXAPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18FN3O3S/c23-17-10-8-16(9-11-17)20(27)15-30-22-25-24-21(14-29-18-5-2-1-3-6-18)26(22)13-19-7-4-12-28-19/h1-12H,13-15H2.
What are the key properties of 1-(4-fluorophenyl)-2-[[4-(furan-2-ylmethyl)-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone?
1-(4-fluorophenyl)-2-[[4-(furan-2-ylmethyl)-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone has a molecular weight of 423.47 g/mol, XLogP of 4.61, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-2-[[4-(furan-2-ylmethyl)-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone is sourced from PubChem (CID 667293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).