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

C22H24N4O4S — CID 655713

IUPACethyl 3-[[2-[[4-ethyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
SMILESCCOC(=O)c1cccc(NC(=O)CSc2nnc(COc3ccccc3)n2CC)c1
InChIInChI=1S/C22H24N4O4S/c1-3-26-19(14-30-18-11-6-5-7-12-18)24-25-22(26)31-15-20(27)23-17-10-8-9-16(13-17)21(28)29-4-2/h5-13H,3-4,14-15H2,1-2H3,(H,23,27)
InChIKeyCKXCRGYGHGMRQK-UHFFFAOYSA-N
MW440.53 g/mol
LogP3.78
Rot. Bonds10

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

ethyl 3-[[2-[[4-ethyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate (PubChem CID 655713) has the molecular formula C22H24N4O4S and a molecular weight of 440.53 g/mol. Its IUPAC name is ethyl 3-[[2-[[4-ethyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 3-[[2-[[4-ethyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
PubChem CID655713
Molecular FormulaC22H24N4O4S
Molecular Weight440.53 g/mol
Exact Mass440.15
IUPAC Nameethyl 3-[[2-[[4-ethyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
SMILESCCOC(=O)c1cccc(NC(=O)CSc2nnc(COc3ccccc3)n2CC)c1
InChIInChI=1S/C22H24N4O4S/c1-3-26-19(14-30-18-11-6-5-7-12-18)24-25-22(26)31-15-20(27)23-17-10-8-9-16(13-17)21(28)29-4-2/h5-13H,3-4,14-15H2,1-2H3,(H,23,27)
InChIKeyCKXCRGYGHGMRQK-UHFFFAOYSA-N
XLogP3.78
TPSA95.34 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.53
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[2-[[4-ethyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate?
The IUPAC name of ethyl 3-[[2-[[4-ethyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate (CID 655713) is ethyl 3-[[2-[[4-ethyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate.
What is the SMILES notation for ethyl 3-[[2-[[4-ethyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate?
The canonical SMILES for ethyl 3-[[2-[[4-ethyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate is CCOC(=O)c1cccc(NC(=O)CSc2nnc(COc3ccccc3)n2CC)c1.
What is the InChIKey of ethyl 3-[[2-[[4-ethyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate?
The InChIKey is CKXCRGYGHGMRQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O4S/c1-3-26-19(14-30-18-11-6-5-7-12-18)24-25-22(26)31-15-20(27)23-17-10-8-9-16(13-17)21(28)29-4-2/h5-13H,3-4,14-15H2,1-2H3,(H,23,27).
What are the key properties of ethyl 3-[[2-[[4-ethyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate?
ethyl 3-[[2-[[4-ethyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate has a molecular weight of 440.53 g/mol, XLogP of 3.78, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[2-[[4-ethyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate is sourced from PubChem (CID 655713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).