2-[[5-(4-ethoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-fluorophenyl)ethanone

C24H20FN3O2S — CID 15991481

IUPAC2-[[5-(4-ethoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-fluorophenyl)ethanone
SMILESCCOc1ccc(-c2nnc(SCC(=O)c3ccc(F)cc3)n2-c2ccccc2)cc1
InChIInChI=1S/C24H20FN3O2S/c1-2-30-21-14-10-18(11-15-21)23-26-27-24(28(23)20-6-4-3-5-7-20)31-16-22(29)17-8-12-19(25)13-9-17/h3-15H,2,16H2,1H3
InChIKeyOTJMQDVFZNAPFG-UHFFFAOYSA-N
MW433.51 g/mol
LogP5.45
Rot. Bonds8

About 2-[[5-(4-ethoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-fluorophenyl)ethanone

2-[[5-(4-ethoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-fluorophenyl)ethanone (PubChem CID 15991481) has the molecular formula C24H20FN3O2S and a molecular weight of 433.51 g/mol. Its IUPAC name is 2-[[5-(4-ethoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-fluorophenyl)ethanone.

Molecular Properties

Compound Name2-[[5-(4-ethoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-fluorophenyl)ethanone
PubChem CID15991481
Molecular FormulaC24H20FN3O2S
Molecular Weight433.51 g/mol
Exact Mass433.13
IUPAC Name2-[[5-(4-ethoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-fluorophenyl)ethanone
SMILESCCOc1ccc(-c2nnc(SCC(=O)c3ccc(F)cc3)n2-c2ccccc2)cc1
InChIInChI=1S/C24H20FN3O2S/c1-2-30-21-14-10-18(11-15-21)23-26-27-24(28(23)20-6-4-3-5-7-20)31-16-22(29)17-8-12-19(25)13-9-17/h3-15H,2,16H2,1H3
InChIKeyOTJMQDVFZNAPFG-UHFFFAOYSA-N
XLogP5.45
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.51
LogP ≤ 55.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-[[5-(4-ethoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-fluorophenyl)ethanone with MolForge

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Related Compounds

3-{[5-(4-methoxyphenyl)-4-phenyl-4H-1,2,4-triazol-3-yl]thio}propanoic acid
CID 1299483
Cambridge id 6959903
CID 1277248
1-[3-({[5-(4-chlorophenyl)-4-phenyl-4H-1,2,4-triazol-3-yl]thio}methyl)-4-methoxyphenyl]ethanone
CID 2296200
2-(5-Phenoxymethyl-4-p-tolyl-4H-[1,2,4]triazol-3-ylsulfanylmethyl)-5-p-tolyl-[1,3,4]oxadiazole
CID 651711
2-(5-Phenoxymethyl-4-phenyl-4H-[1,2,4]triazol-3-ylsulfanylmethyl)-5-p-tolyl-[1,3,4]oxadiazole
CID 655991
2-({5-[(4-methylphenoxy)methyl]-4-phenyl-4H-1,2,4-triazol-3-yl}sulfanyl)-1-phenylethanone
CID 990645
4-[5-(2-Oxo-2-phenyl-ethylsulfanyl)-4-phenyl-4H-[1,2,4]triazol-3-ylmethoxy]-benzonitrile
CID 1144019
1-(4-methoxyphenyl)-2-((4-phenyl-5-(thiophen-2-yl)-4H-1,2,4-triazol-3-yl)thio)ethanone
CID 1336425
2-{[5-(1,3-benzodioxol-5-yl)-4-phenyl-4H-1,2,4-triazol-3-yl]thio}-1-phenylethanone
CID 1367532
N-[2-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-4-methoxybenzamide
CID 2103886
2-[[5-(4-Ethoxyphenyl)-4-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-5-phenyl-1,3,4-oxadiazole
CID 2114311
1-(4-chlorophenyl)-2-{[4-(4-methoxyphenyl)-5-(2-phenylethyl)-4H-1,2,4-triazol-3-yl]thio}ethanone
CID 2197810

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(4-ethoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-fluorophenyl)ethanone?
The IUPAC name of 2-[[5-(4-ethoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-fluorophenyl)ethanone (CID 15991481) is 2-[[5-(4-ethoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-fluorophenyl)ethanone.
What is the SMILES notation for 2-[[5-(4-ethoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-fluorophenyl)ethanone?
The canonical SMILES for 2-[[5-(4-ethoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-fluorophenyl)ethanone is CCOc1ccc(-c2nnc(SCC(=O)c3ccc(F)cc3)n2-c2ccccc2)cc1.
What is the InChIKey of 2-[[5-(4-ethoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-fluorophenyl)ethanone?
The InChIKey is OTJMQDVFZNAPFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20FN3O2S/c1-2-30-21-14-10-18(11-15-21)23-26-27-24(28(23)20-6-4-3-5-7-20)31-16-22(29)17-8-12-19(25)13-9-17/h3-15H,2,16H2,1H3.
What are the key properties of 2-[[5-(4-ethoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-fluorophenyl)ethanone?
2-[[5-(4-ethoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-fluorophenyl)ethanone has a molecular weight of 433.51 g/mol, XLogP of 5.45, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(4-ethoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-fluorophenyl)ethanone is sourced from PubChem (CID 15991481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).