[1-oxo-1-(propylamino)propan-2-yl] 2-[[5-(4-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetate

C22H23FN4O3S — CID 46622421

IUPAC[1-oxo-1-(propylamino)propan-2-yl] 2-[[5-(4-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetate
SMILESCCCNC(=O)C(C)OC(=O)CSc1nnc(-c2ccc(F)cc2)n1-c1ccccc1
InChIInChI=1S/C22H23FN4O3S/c1-3-13-24-21(29)15(2)30-19(28)14-31-22-26-25-20(16-9-11-17(23)12-10-16)27(22)18-7-5-4-6-8-18/h4-12,15H,3,13-14H2,1-2H3,(H,24,29)
InChIKeyOYCLVOJYOBXEOT-UHFFFAOYSA-N
MW442.52 g/mol
LogP3.62
Rot. Bonds9

About [1-oxo-1-(propylamino)propan-2-yl] 2-[[5-(4-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetate

[1-oxo-1-(propylamino)propan-2-yl] 2-[[5-(4-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetate (PubChem CID 46622421) has the molecular formula C22H23FN4O3S and a molecular weight of 442.52 g/mol. Its IUPAC name is [1-oxo-1-(propylamino)propan-2-yl] 2-[[5-(4-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetate.

Molecular Properties

Compound Name[1-oxo-1-(propylamino)propan-2-yl] 2-[[5-(4-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetate
PubChem CID46622421
Molecular FormulaC22H23FN4O3S
Molecular Weight442.52 g/mol
Exact Mass442.15
IUPAC Name[1-oxo-1-(propylamino)propan-2-yl] 2-[[5-(4-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetate
SMILESCCCNC(=O)C(C)OC(=O)CSc1nnc(-c2ccc(F)cc2)n1-c1ccccc1
InChIInChI=1S/C22H23FN4O3S/c1-3-13-24-21(29)15(2)30-19(28)14-31-22-26-25-20(16-9-11-17(23)12-10-16)27(22)18-7-5-4-6-8-18/h4-12,15H,3,13-14H2,1-2H3,(H,24,29)
InChIKeyOYCLVOJYOBXEOT-UHFFFAOYSA-N
XLogP3.62
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.52
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(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
2-[[5-(4-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(2R)-3-methylbutan-2-yl]acetamide
CID 2639729
[(2R)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]acetate
CID 41153015
(3,3-dimethyl-2-oxobutyl) 2-[[5-(4-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 18288772
[1-oxo-1-(thiophen-2-ylmethylamino)propan-2-yl] 2-[[5-(2-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 55421120
2-[[4,5-bis(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1-phenylethyl)acetamide
CID 24565495
N-(cyclopropylmethyl)-2-[[5-(4-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 31166024
N-[2-(dimethylamino)-2-phenylethyl]-2-[[5-(4-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 112784131
2-[[4-(4-fluorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylbutylcarbamoyl)acetamide
CID 16532076
(2R)-2-[[2-[[5-(2-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-N-propylpropanamide
CID 25329493

Frequently Asked Questions

What is the IUPAC name of [1-oxo-1-(propylamino)propan-2-yl] 2-[[5-(4-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetate?
The IUPAC name of [1-oxo-1-(propylamino)propan-2-yl] 2-[[5-(4-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetate (CID 46622421) is [1-oxo-1-(propylamino)propan-2-yl] 2-[[5-(4-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetate.
What is the SMILES notation for [1-oxo-1-(propylamino)propan-2-yl] 2-[[5-(4-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetate?
The canonical SMILES for [1-oxo-1-(propylamino)propan-2-yl] 2-[[5-(4-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetate is CCCNC(=O)C(C)OC(=O)CSc1nnc(-c2ccc(F)cc2)n1-c1ccccc1.
What is the InChIKey of [1-oxo-1-(propylamino)propan-2-yl] 2-[[5-(4-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetate?
The InChIKey is OYCLVOJYOBXEOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23FN4O3S/c1-3-13-24-21(29)15(2)30-19(28)14-31-22-26-25-20(16-9-11-17(23)12-10-16)27(22)18-7-5-4-6-8-18/h4-12,15H,3,13-14H2,1-2H3,(H,24,29).
What are the key properties of [1-oxo-1-(propylamino)propan-2-yl] 2-[[5-(4-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetate?
[1-oxo-1-(propylamino)propan-2-yl] 2-[[5-(4-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetate has a molecular weight of 442.52 g/mol, XLogP of 3.62, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-oxo-1-(propylamino)propan-2-yl] 2-[[5-(4-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetate is sourced from PubChem (CID 46622421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).