ethyl 2-[[4-(4-ethoxyphenyl)-5-[[(3-fluorobenzoyl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetate

C22H23FN4O4S — CID 2159391

IUPACethyl 2-[[4-(4-ethoxyphenyl)-5-[[(3-fluorobenzoyl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetate
SMILESCCOC(=O)CSc1nnc(CNC(=O)c2cccc(F)c2)n1-c1ccc(OCC)cc1
InChIInChI=1S/C22H23FN4O4S/c1-3-30-18-10-8-17(9-11-18)27-19(25-26-22(27)32-14-20(28)31-4-2)13-24-21(29)15-6-5-7-16(23)12-15/h5-12H,3-4,13-14H2,1-2H3,(H,24,29)
InChIKeyTWYKMWHZZAAENF-UHFFFAOYSA-N
MW458.52 g/mol
LogP3.39
Rot. Bonds10

About ethyl 2-[[4-(4-ethoxyphenyl)-5-[[(3-fluorobenzoyl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetate

ethyl 2-[[4-(4-ethoxyphenyl)-5-[[(3-fluorobenzoyl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetate (PubChem CID 2159391) has the molecular formula C22H23FN4O4S and a molecular weight of 458.52 g/mol. Its IUPAC name is ethyl 2-[[4-(4-ethoxyphenyl)-5-[[(3-fluorobenzoyl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetate.

Molecular Properties

Compound Nameethyl 2-[[4-(4-ethoxyphenyl)-5-[[(3-fluorobenzoyl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetate
PubChem CID2159391
Molecular FormulaC22H23FN4O4S
Molecular Weight458.52 g/mol
Exact Mass458.14
IUPAC Nameethyl 2-[[4-(4-ethoxyphenyl)-5-[[(3-fluorobenzoyl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetate
SMILESCCOC(=O)CSc1nnc(CNC(=O)c2cccc(F)c2)n1-c1ccc(OCC)cc1
InChIInChI=1S/C22H23FN4O4S/c1-3-30-18-10-8-17(9-11-18)27-19(25-26-22(27)32-14-20(28)31-4-2)13-24-21(29)15-6-5-7-16(23)12-15/h5-12H,3-4,13-14H2,1-2H3,(H,24,29)
InChIKeyTWYKMWHZZAAENF-UHFFFAOYSA-N
XLogP3.39
TPSA95.34 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.52
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze ethyl 2-[[4-(4-ethoxyphenyl)-5-[[(3-fluorobenzoyl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetate with MolForge

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Related Compounds

N-[[4-(4-ethoxyphenyl)-5-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-3-methylbenzamide
CID 44912724
N-[[4-(4-bromophenyl)-5-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-3-methylbenzamide
CID 44910809
N-[[5-[2-[(3S)-3-(2,3-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]methyl]-3-fluorobenzamide
CID 99660658
ethyl 2-[[5-[(4-ethoxyanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 1207068
methyl 2-[[5-[[(3-fluorobenzoyl)amino]methyl]-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 2159387
ethyl 2-[[4-(3-chlorophenyl)-5-[(4-ethoxyanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 1136248
N-[[4-(4-ethoxyphenyl)-5-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]benzamide
CID 40998947
N-[[4-(4-ethoxyphenyl)-5-[2-[3-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-3-methoxybenzamide
CID 3633347
N-[[4-(4-fluorophenyl)-5-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-3-methylbenzamide
CID 40826812
N-[[4-(4-bromophenyl)-5-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-3,4,5-triethoxybenzamide
CID 44911503
N-[[5-[(4-bromophenyl)methylsulfanyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]methyl]-3,4,5-triethoxybenzamide
CID 44914251
N-[[5-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanyl-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]methyl]-2-(trifluoromethyl)benzamide
CID 44911130

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[4-(4-ethoxyphenyl)-5-[[(3-fluorobenzoyl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetate?
The IUPAC name of ethyl 2-[[4-(4-ethoxyphenyl)-5-[[(3-fluorobenzoyl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetate (CID 2159391) is ethyl 2-[[4-(4-ethoxyphenyl)-5-[[(3-fluorobenzoyl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetate.
What is the SMILES notation for ethyl 2-[[4-(4-ethoxyphenyl)-5-[[(3-fluorobenzoyl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetate?
The canonical SMILES for ethyl 2-[[4-(4-ethoxyphenyl)-5-[[(3-fluorobenzoyl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetate is CCOC(=O)CSc1nnc(CNC(=O)c2cccc(F)c2)n1-c1ccc(OCC)cc1.
What is the InChIKey of ethyl 2-[[4-(4-ethoxyphenyl)-5-[[(3-fluorobenzoyl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetate?
The InChIKey is TWYKMWHZZAAENF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23FN4O4S/c1-3-30-18-10-8-17(9-11-18)27-19(25-26-22(27)32-14-20(28)31-4-2)13-24-21(29)15-6-5-7-16(23)12-15/h5-12H,3-4,13-14H2,1-2H3,(H,24,29).
What are the key properties of ethyl 2-[[4-(4-ethoxyphenyl)-5-[[(3-fluorobenzoyl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetate?
ethyl 2-[[4-(4-ethoxyphenyl)-5-[[(3-fluorobenzoyl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetate has a molecular weight of 458.52 g/mol, XLogP of 3.39, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[4-(4-ethoxyphenyl)-5-[[(3-fluorobenzoyl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetate is sourced from PubChem (CID 2159391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).