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

C26H24N4O4S — CID 996787

IUPACethyl 3-[[2-[[4-benzyl-5-(4-hydroxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
SMILESCCOC(=O)c1cccc(NC(=O)CSc2nnc(-c3ccc(O)cc3)n2Cc2ccccc2)c1
InChIInChI=1S/C26H24N4O4S/c1-2-34-25(33)20-9-6-10-21(15-20)27-23(32)17-35-26-29-28-24(19-11-13-22(31)14-12-19)30(26)16-18-7-4-3-5-8-18/h3-15,31H,2,16-17H2,1H3,(H,27,32)
InChIKeyHDCUTOXXENCFRE-UHFFFAOYSA-N
MW488.57 g/mol
LogP4.61
Rot. Bonds9

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

ethyl 3-[[2-[[4-benzyl-5-(4-hydroxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate (PubChem CID 996787) has the molecular formula C26H24N4O4S and a molecular weight of 488.57 g/mol. Its IUPAC name is ethyl 3-[[2-[[4-benzyl-5-(4-hydroxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 3-[[2-[[4-benzyl-5-(4-hydroxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
PubChem CID996787
Molecular FormulaC26H24N4O4S
Molecular Weight488.57 g/mol
Exact Mass488.15
IUPAC Nameethyl 3-[[2-[[4-benzyl-5-(4-hydroxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
SMILESCCOC(=O)c1cccc(NC(=O)CSc2nnc(-c3ccc(O)cc3)n2Cc2ccccc2)c1
InChIInChI=1S/C26H24N4O4S/c1-2-34-25(33)20-9-6-10-21(15-20)27-23(32)17-35-26-29-28-24(19-11-13-22(31)14-12-19)30(26)16-18-7-4-3-5-8-18/h3-15,31H,2,16-17H2,1H3,(H,27,32)
InChIKeyHDCUTOXXENCFRE-UHFFFAOYSA-N
XLogP4.61
TPSA106.34 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.57
LogP ≤ 54.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[2-[[4-benzyl-5-(4-hydroxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate?
The IUPAC name of ethyl 3-[[2-[[4-benzyl-5-(4-hydroxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate (CID 996787) is ethyl 3-[[2-[[4-benzyl-5-(4-hydroxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate.
What is the SMILES notation for ethyl 3-[[2-[[4-benzyl-5-(4-hydroxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate?
The canonical SMILES for ethyl 3-[[2-[[4-benzyl-5-(4-hydroxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate is CCOC(=O)c1cccc(NC(=O)CSc2nnc(-c3ccc(O)cc3)n2Cc2ccccc2)c1.
What is the InChIKey of ethyl 3-[[2-[[4-benzyl-5-(4-hydroxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate?
The InChIKey is HDCUTOXXENCFRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N4O4S/c1-2-34-25(33)20-9-6-10-21(15-20)27-23(32)17-35-26-29-28-24(19-11-13-22(31)14-12-19)30(26)16-18-7-4-3-5-8-18/h3-15,31H,2,16-17H2,1H3,(H,27,32).
What are the key properties of ethyl 3-[[2-[[4-benzyl-5-(4-hydroxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate?
ethyl 3-[[2-[[4-benzyl-5-(4-hydroxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate has a molecular weight of 488.57 g/mol, XLogP of 4.61, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[2-[[4-benzyl-5-(4-hydroxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate is sourced from PubChem (CID 996787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).