ethyl 4-[[2-[[4-ethyl-5-[(2-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate

C22H23FN4O4S — CID 126390766

IUPACethyl 4-[[2-[[4-ethyl-5-[(2-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)CSc2nnc(COc3ccccc3F)n2CC)cc1
InChIInChI=1S/C22H23FN4O4S/c1-3-27-19(13-31-18-8-6-5-7-17(18)23)25-26-22(27)32-14-20(28)24-16-11-9-15(10-12-16)21(29)30-4-2/h5-12H,3-4,13-14H2,1-2H3,(H,24,28)
InChIKeyRJNRPIFBNHAZKP-UHFFFAOYSA-N
MW458.52 g/mol
LogP3.92
Rot. Bonds10

About ethyl 4-[[2-[[4-ethyl-5-[(2-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate

ethyl 4-[[2-[[4-ethyl-5-[(2-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate (PubChem CID 126390766) has the molecular formula C22H23FN4O4S and a molecular weight of 458.52 g/mol. Its IUPAC name is ethyl 4-[[2-[[4-ethyl-5-[(2-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[2-[[4-ethyl-5-[(2-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
PubChem CID126390766
Molecular FormulaC22H23FN4O4S
Molecular Weight458.52 g/mol
Exact Mass458.14
IUPAC Nameethyl 4-[[2-[[4-ethyl-5-[(2-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)CSc2nnc(COc3ccccc3F)n2CC)cc1
InChIInChI=1S/C22H23FN4O4S/c1-3-27-19(13-31-18-8-6-5-7-17(18)23)25-26-22(27)32-14-20(28)24-16-11-9-15(10-12-16)21(29)30-4-2/h5-12H,3-4,13-14H2,1-2H3,(H,24,28)
InChIKeyRJNRPIFBNHAZKP-UHFFFAOYSA-N
XLogP3.92
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 ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze ethyl 4-[[2-[[4-ethyl-5-[(2-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate with MolForge

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Launch Full Analysis

Related Compounds

ethyl 4-[[2-[[5-(2-anilino-2-oxoethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 126358790
ethyl 4-[[2-[[4-ethyl-5-[(4-propan-2-ylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 3969049
ethyl 4-[[2-[[4-ethyl-5-[[3-(trifluoromethyl)phenoxy]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 21164406
4-[[2-[[4-ethyl-5-[(2-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoic acid
CID 4543956
ethyl 4-[[2-[[4-benzyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 23877779
ethyl 4-[[2-[[4-ethyl-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 1140110
2-[[5-[(2,3-dimethylphenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
CID 21166324
2-[[4-ethyl-5-[(2-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-fluorophenyl)acetamide
CID 1092782
N-(4-butan-2-ylphenyl)-2-[[5-[(2-fluorophenoxy)methyl]-4-hexyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 4537653
ethyl 4-[[2-[[5-[(4-fluorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 17269504
2-[[5-[(2,4-dichlorophenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-fluorophenyl)acetamide
CID 19633077
ethyl 4-[[2-[[5-(2-ethoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 19731862

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2-[[4-ethyl-5-[(2-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate?
The IUPAC name of ethyl 4-[[2-[[4-ethyl-5-[(2-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate (CID 126390766) is ethyl 4-[[2-[[4-ethyl-5-[(2-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[2-[[4-ethyl-5-[(2-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate?
The canonical SMILES for ethyl 4-[[2-[[4-ethyl-5-[(2-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate is CCOC(=O)c1ccc(NC(=O)CSc2nnc(COc3ccccc3F)n2CC)cc1.
What is the InChIKey of ethyl 4-[[2-[[4-ethyl-5-[(2-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate?
The InChIKey is RJNRPIFBNHAZKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23FN4O4S/c1-3-27-19(13-31-18-8-6-5-7-17(18)23)25-26-22(27)32-14-20(28)24-16-11-9-15(10-12-16)21(29)30-4-2/h5-12H,3-4,13-14H2,1-2H3,(H,24,28).
What are the key properties of ethyl 4-[[2-[[4-ethyl-5-[(2-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate?
ethyl 4-[[2-[[4-ethyl-5-[(2-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate has a molecular weight of 458.52 g/mol, XLogP of 3.92, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[2-[[4-ethyl-5-[(2-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate is sourced from PubChem (CID 126390766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).