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

C24H21FN4O3S2 — CID 55421120

IUPAC[1-oxo-1-(thiophen-2-ylmethylamino)propan-2-yl] 2-[[5-(2-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetate
SMILESCC(OC(=O)CSc1nnc(-c2ccccc2F)n1-c1ccccc1)C(=O)NCc1cccs1
InChIInChI=1S/C24H21FN4O3S2/c1-16(23(31)26-14-18-10-7-13-33-18)32-21(30)15-34-24-28-27-22(19-11-5-6-12-20(19)25)29(24)17-8-3-2-4-9-17/h2-13,16H,14-15H2,1H3,(H,26,31)
InChIKeyMHOGVVIEQWJHOM-UHFFFAOYSA-N
MW496.59 g/mol
LogP4.48
Rot. Bonds9

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

[1-oxo-1-(thiophen-2-ylmethylamino)propan-2-yl] 2-[[5-(2-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetate (PubChem CID 55421120) has the molecular formula C24H21FN4O3S2 and a molecular weight of 496.59 g/mol. Its IUPAC name is [1-oxo-1-(thiophen-2-ylmethylamino)propan-2-yl] 2-[[5-(2-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetate.

Molecular Properties

Compound Name[1-oxo-1-(thiophen-2-ylmethylamino)propan-2-yl] 2-[[5-(2-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetate
PubChem CID55421120
Molecular FormulaC24H21FN4O3S2
Molecular Weight496.59 g/mol
Exact Mass496.10
IUPAC Name[1-oxo-1-(thiophen-2-ylmethylamino)propan-2-yl] 2-[[5-(2-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetate
SMILESCC(OC(=O)CSc1nnc(-c2ccccc2F)n1-c1ccccc1)C(=O)NCc1cccs1
InChIInChI=1S/C24H21FN4O3S2/c1-16(23(31)26-14-18-10-7-13-33-18)32-21(30)15-34-24-28-27-22(19-11-5-6-12-20(19)25)29(24)17-8-3-2-4-9-17/h2-13,16H,14-15H2,1H3,(H,26,31)
InChIKeyMHOGVVIEQWJHOM-UHFFFAOYSA-N
XLogP4.48
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.59
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

propan-2-yl 2-[[2-[[5-(2-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]acetate
CID 56551072
[1-oxo-1-(propylamino)propan-2-yl] 2-[[5-(4-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 46622421
propan-2-yl 2-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetate
CID 7846554
(2R)-2-[[2-[[5-(2-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-N-propylpropanamide
CID 25329493
2-[[4-(4-chlorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(thiophen-2-ylmethyl)acetamide
CID 41422213
methyl 2-[[5-(2-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 866150
N-ethyl-2-[[5-(2-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide
CID 134063275
2-[[5-(2-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N',N'-dimethylacetohydrazide
CID 9179789
2-[[4-(4-fluorophenyl)-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(thiophen-2-ylmethyl)acetamide
CID 650509
2-[[5-(2-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)acetamide
CID 8762685
2-[[5-(2-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3,4-thiadiazol-2-yl)acetamide
CID 28698663
ethyl 2-[[5-(2-methylsulfanylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 1484219

Frequently Asked Questions

What is the IUPAC name of [1-oxo-1-(thiophen-2-ylmethylamino)propan-2-yl] 2-[[5-(2-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetate?
The IUPAC name of [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) is [1-oxo-1-(thiophen-2-ylmethylamino)propan-2-yl] 2-[[5-(2-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetate.
What is the SMILES notation for [1-oxo-1-(thiophen-2-ylmethylamino)propan-2-yl] 2-[[5-(2-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetate?
The canonical SMILES for [1-oxo-1-(thiophen-2-ylmethylamino)propan-2-yl] 2-[[5-(2-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetate is CC(OC(=O)CSc1nnc(-c2ccccc2F)n1-c1ccccc1)C(=O)NCc1cccs1.
What is the InChIKey of [1-oxo-1-(thiophen-2-ylmethylamino)propan-2-yl] 2-[[5-(2-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetate?
The InChIKey is MHOGVVIEQWJHOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21FN4O3S2/c1-16(23(31)26-14-18-10-7-13-33-18)32-21(30)15-34-24-28-27-22(19-11-5-6-12-20(19)25)29(24)17-8-3-2-4-9-17/h2-13,16H,14-15H2,1H3,(H,26,31).
What are the key properties of [1-oxo-1-(thiophen-2-ylmethylamino)propan-2-yl] 2-[[5-(2-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetate?
[1-oxo-1-(thiophen-2-ylmethylamino)propan-2-yl] 2-[[5-(2-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetate has a molecular weight of 496.59 g/mol, XLogP of 4.48, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1-oxo-1-(thiophen-2-ylmethylamino)propan-2-yl] 2-[[5-(2-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetate is sourced from PubChem (CID 55421120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).