[2-(3-methylbutan-2-ylamino)-2-oxoethyl] 2-[[5-(4-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetate

C23H25FN4O3S — CID 16520397

IUPAC[2-(3-methylbutan-2-ylamino)-2-oxoethyl] 2-[[5-(4-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetate
SMILESCC(C)C(C)NC(=O)COC(=O)CSc1nnc(-c2ccc(F)cc2)n1-c1ccccc1
InChIInChI=1S/C23H25FN4O3S/c1-15(2)16(3)25-20(29)13-31-21(30)14-32-23-27-26-22(17-9-11-18(24)12-10-17)28(23)19-7-5-4-6-8-19/h4-12,15-16H,13-14H2,1-3H3,(H,25,29)
InChIKeyGNSXMYGAIBOYTM-UHFFFAOYSA-N
MW456.54 g/mol
LogP3.87
Rot. Bonds9

About [2-(3-methylbutan-2-ylamino)-2-oxoethyl] 2-[[5-(4-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetate

[2-(3-methylbutan-2-ylamino)-2-oxoethyl] 2-[[5-(4-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetate (PubChem CID 16520397) has the molecular formula C23H25FN4O3S and a molecular weight of 456.54 g/mol. Its IUPAC name is [2-(3-methylbutan-2-ylamino)-2-oxoethyl] 2-[[5-(4-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetate.

Molecular Properties

Compound Name[2-(3-methylbutan-2-ylamino)-2-oxoethyl] 2-[[5-(4-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetate
PubChem CID16520397
Molecular FormulaC23H25FN4O3S
Molecular Weight456.54 g/mol
Exact Mass456.16
IUPAC Name[2-(3-methylbutan-2-ylamino)-2-oxoethyl] 2-[[5-(4-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetate
SMILESCC(C)C(C)NC(=O)COC(=O)CSc1nnc(-c2ccc(F)cc2)n1-c1ccccc1
InChIInChI=1S/C23H25FN4O3S/c1-15(2)16(3)25-20(29)13-31-21(30)14-32-23-27-26-22(17-9-11-18(24)12-10-17)28(23)19-7-5-4-6-8-19/h4-12,15-16H,13-14H2,1-3H3,(H,25,29)
InChIKeyGNSXMYGAIBOYTM-UHFFFAOYSA-N
XLogP3.87
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.54
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [2-(3-methylbutan-2-ylamino)-2-oxoethyl] 2-[[5-(4-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetate with MolForge

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Launch Full Analysis

Related Compounds

2-[[5-(4-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(2R)-3-methylbutan-2-yl]acetamide
CID 2639729
N-(3-methylbutan-2-yl)-2-[[5-(4-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 42741664
(3,3-dimethyl-2-oxobutyl) 2-[[5-(4-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 18288772
[2-(2-methylpropylamino)-2-oxoethyl] 2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]acetate
CID 2489426
2-[[5-(4-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(2R)-3-methylbutan-2-yl]acetamide
CID 7169017
2-[[5-(4-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide
CID 35960322
2-[[4,5-bis(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1-phenylethyl)acetamide
CID 24565495
[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 2-[[5-(4-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 42976175
(2-amino-2-oxo-1-phenylethyl) 2-[[5-(4-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 16592854
[1-oxo-1-(propylamino)propan-2-yl] 2-[[5-(4-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 46622421
2-[[4,5-bis(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-propan-2-ylacetamide
CID 7256920
(3-fluorophenyl)methyl 2-[[5-(4-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 16520398

Frequently Asked Questions

What is the IUPAC name of [2-(3-methylbutan-2-ylamino)-2-oxoethyl] 2-[[5-(4-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetate?
The IUPAC name of [2-(3-methylbutan-2-ylamino)-2-oxoethyl] 2-[[5-(4-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetate (CID 16520397) is [2-(3-methylbutan-2-ylamino)-2-oxoethyl] 2-[[5-(4-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetate.
What is the SMILES notation for [2-(3-methylbutan-2-ylamino)-2-oxoethyl] 2-[[5-(4-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetate?
The canonical SMILES for [2-(3-methylbutan-2-ylamino)-2-oxoethyl] 2-[[5-(4-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetate is CC(C)C(C)NC(=O)COC(=O)CSc1nnc(-c2ccc(F)cc2)n1-c1ccccc1.
What is the InChIKey of [2-(3-methylbutan-2-ylamino)-2-oxoethyl] 2-[[5-(4-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetate?
The InChIKey is GNSXMYGAIBOYTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25FN4O3S/c1-15(2)16(3)25-20(29)13-31-21(30)14-32-23-27-26-22(17-9-11-18(24)12-10-17)28(23)19-7-5-4-6-8-19/h4-12,15-16H,13-14H2,1-3H3,(H,25,29).
What are the key properties of [2-(3-methylbutan-2-ylamino)-2-oxoethyl] 2-[[5-(4-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetate?
[2-(3-methylbutan-2-ylamino)-2-oxoethyl] 2-[[5-(4-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetate has a molecular weight of 456.54 g/mol, XLogP of 3.87, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-methylbutan-2-ylamino)-2-oxoethyl] 2-[[5-(4-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetate is sourced from PubChem (CID 16520397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).