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

C22H24N4O4S — CID 1293102

IUPACethyl 4-[[2-[[4-methyl-5-[(1S)-1-phenoxyethyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)CSc2nnc([C@H](C)Oc3ccccc3)n2C)cc1
InChIInChI=1S/C22H24N4O4S/c1-4-29-21(28)16-10-12-17(13-11-16)23-19(27)14-31-22-25-24-20(26(22)3)15(2)30-18-8-6-5-7-9-18/h5-13,15H,4,14H2,1-3H3,(H,23,27)/t15-/m0/s1
InChIKeyIAGKACUXHXQANG-HNNXBMFYSA-N
MW440.53 g/mol
LogP3.86
Rot. Bonds9

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

ethyl 4-[[2-[[4-methyl-5-[(1S)-1-phenoxyethyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate (PubChem CID 1293102) has the molecular formula C22H24N4O4S and a molecular weight of 440.53 g/mol. Its IUPAC name is ethyl 4-[[2-[[4-methyl-5-[(1S)-1-phenoxyethyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[2-[[4-methyl-5-[(1S)-1-phenoxyethyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
PubChem CID1293102
Molecular FormulaC22H24N4O4S
Molecular Weight440.53 g/mol
Exact Mass440.15
IUPAC Nameethyl 4-[[2-[[4-methyl-5-[(1S)-1-phenoxyethyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)CSc2nnc([C@H](C)Oc3ccccc3)n2C)cc1
InChIInChI=1S/C22H24N4O4S/c1-4-29-21(28)16-10-12-17(13-11-16)23-19(27)14-31-22-25-24-20(26(22)3)15(2)30-18-8-6-5-7-9-18/h5-13,15H,4,14H2,1-3H3,(H,23,27)/t15-/m0/s1
InChIKeyIAGKACUXHXQANG-HNNXBMFYSA-N
XLogP3.86
TPSA95.34 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.53
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

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Launch Full Analysis

Related Compounds

ethyl 4-[[2-[[4-methyl-5-(1-phenoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 2948322
ethyl 4-[[2-[[5-[1-(4-chloro-3-methylphenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 17307183
2-[[4-methyl-5-[1-(3-methylphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
CID 19636139
ethyl 4-[[2-[[5-[1-(2,5-dichlorophenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 19638237
2-[[4-methyl-5-[(1S)-1-phenoxyethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-nitrophenyl)acetamide
CID 7321169
ethyl 4-[[2-[[4-methyl-5-[(1S)-1-[(4-methylbenzoyl)amino]ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 126151252
2-[[5-[1-(4-bromophenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-bromophenyl)acetamide
CID 19637865
ethyl 4-[[2-[[4-methyl-5-[4-[(2-phenoxyacetyl)amino]phenyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 4211880
ethyl 4-[[2-[[4-methyl-5-[(1R)-2-methyl-1-[(4-methylbenzoyl)amino]propyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 126177699
N-(3-chlorophenyl)-2-[[4-methyl-5-(1-phenoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19634817
ethyl 4-[[2-[[4-methyl-5-[(1R)-1-[(3-methylbenzoyl)amino]ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 1317227
2-[[4-ethyl-5-[(1R)-1-phenoxyethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)acetamide
CID 40715243

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2-[[4-methyl-5-[(1S)-1-phenoxyethyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate?
The IUPAC name of ethyl 4-[[2-[[4-methyl-5-[(1S)-1-phenoxyethyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate (CID 1293102) is ethyl 4-[[2-[[4-methyl-5-[(1S)-1-phenoxyethyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[2-[[4-methyl-5-[(1S)-1-phenoxyethyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate?
The canonical SMILES for ethyl 4-[[2-[[4-methyl-5-[(1S)-1-phenoxyethyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate is CCOC(=O)c1ccc(NC(=O)CSc2nnc([C@H](C)Oc3ccccc3)n2C)cc1.
What is the InChIKey of ethyl 4-[[2-[[4-methyl-5-[(1S)-1-phenoxyethyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate?
The InChIKey is IAGKACUXHXQANG-HNNXBMFYSA-N. The full InChI is InChI=1S/C22H24N4O4S/c1-4-29-21(28)16-10-12-17(13-11-16)23-19(27)14-31-22-25-24-20(26(22)3)15(2)30-18-8-6-5-7-9-18/h5-13,15H,4,14H2,1-3H3,(H,23,27)/t15-/m0/s1.
What are the key properties of ethyl 4-[[2-[[4-methyl-5-[(1S)-1-phenoxyethyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate?
ethyl 4-[[2-[[4-methyl-5-[(1S)-1-phenoxyethyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate has a molecular weight of 440.53 g/mol, XLogP of 3.86, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[2-[[4-methyl-5-[(1S)-1-phenoxyethyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate is sourced from PubChem (CID 1293102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).