[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]methyl 2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]acetate

C25H18FN5O3S — CID 55448574

IUPAC[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]methyl 2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]acetate
SMILESO=C(CSc1nnc(-c2ccccc2)n1-c1ccccc1)OCc1noc(-c2ccc(F)cc2)n1
InChIInChI=1S/C25H18FN5O3S/c26-19-13-11-18(12-14-19)24-27-21(30-34-24)15-33-22(32)16-35-25-29-28-23(17-7-3-1-4-8-17)31(25)20-9-5-2-6-10-20/h1-14H,15-16H2
InChIKeyLQWXKVSOLYALAJ-UHFFFAOYSA-N
MW487.52 g/mol
LogP4.96
Rot. Bonds8

About [5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]methyl 2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]acetate

[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]methyl 2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]acetate (PubChem CID 55448574) has the molecular formula C25H18FN5O3S and a molecular weight of 487.52 g/mol. Its IUPAC name is [5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]methyl 2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]acetate.

Molecular Properties

Compound Name[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]methyl 2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]acetate
PubChem CID55448574
Molecular FormulaC25H18FN5O3S
Molecular Weight487.52 g/mol
Exact Mass487.11
IUPAC Name[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]methyl 2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]acetate
SMILESO=C(CSc1nnc(-c2ccccc2)n1-c1ccccc1)OCc1noc(-c2ccc(F)cc2)n1
InChIInChI=1S/C25H18FN5O3S/c26-19-13-11-18(12-14-19)24-27-21(30-34-24)15-33-22(32)16-35-25-29-28-23(17-7-3-1-4-8-17)31(25)20-9-5-2-6-10-20/h1-14H,15-16H2
InChIKeyLQWXKVSOLYALAJ-UHFFFAOYSA-N
XLogP4.96
TPSA95.93 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.52
LogP ≤ 54.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

(3-fluorophenyl)methyl 2-[[5-(4-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 16520398
(3,3-dimethyl-2-oxobutyl) 2-[[5-(4-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 18288772
(2-amino-2-oxo-1-phenylethyl) 2-[[5-(4-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 16592854
[2-(3-methylbutan-2-ylamino)-2-oxoethyl] 2-[[5-(4-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 16520397
2-[[5-(4-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide
CID 35960322
1-(4-fluorophenyl)-2-[[5-(4-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 1345738
ethyl 2-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetate
CID 736523
ethyl 2-[[5-(4-fluorophenyl)-4-(4-sulfamoylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 166594904
N-(cyclopropylmethyl)-2-[[5-(4-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 31166024
[1-oxo-1-(propylamino)propan-2-yl] 2-[[5-(4-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 46622421
3-benzylsulfanyl-5-(4-fluorophenyl)-4-phenyl-1,2,4-triazole
CID 2358983
[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 2-[[5-(4-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 42976175

Frequently Asked Questions

What is the IUPAC name of [5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]methyl 2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]acetate?
The IUPAC name of [5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]methyl 2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]acetate (CID 55448574) is [5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]methyl 2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]acetate.
What is the SMILES notation for [5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]methyl 2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]acetate?
The canonical SMILES for [5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]methyl 2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]acetate is O=C(CSc1nnc(-c2ccccc2)n1-c1ccccc1)OCc1noc(-c2ccc(F)cc2)n1.
What is the InChIKey of [5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]methyl 2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]acetate?
The InChIKey is LQWXKVSOLYALAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18FN5O3S/c26-19-13-11-18(12-14-19)24-27-21(30-34-24)15-33-22(32)16-35-25-29-28-23(17-7-3-1-4-8-17)31(25)20-9-5-2-6-10-20/h1-14H,15-16H2.
What are the key properties of [5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]methyl 2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]acetate?
[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]methyl 2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]acetate has a molecular weight of 487.52 g/mol, XLogP of 4.96, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]methyl 2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]acetate is sourced from PubChem (CID 55448574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).