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

C22H25N5O4S — CID 647075

IUPACethyl 3-[[2-[[4-(3-methoxypropyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
SMILESCCOC(=O)c1cccc(NC(=O)CSc2nnc(-c3ccncc3)n2CCCOC)c1
InChIInChI=1S/C22H25N5O4S/c1-3-31-21(29)17-6-4-7-18(14-17)24-19(28)15-32-22-26-25-20(16-8-10-23-11-9-16)27(22)12-5-13-30-2/h4,6-11,14H,3,5,12-13,15H2,1-2H3,(H,24,28)
InChIKeyHLMNYPILCRUEHJ-UHFFFAOYSA-N
MW455.54 g/mol
LogP3.28
Rot. Bonds11

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

ethyl 3-[[2-[[4-(3-methoxypropyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate (PubChem CID 647075) has the molecular formula C22H25N5O4S and a molecular weight of 455.54 g/mol. Its IUPAC name is ethyl 3-[[2-[[4-(3-methoxypropyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 3-[[2-[[4-(3-methoxypropyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
PubChem CID647075
Molecular FormulaC22H25N5O4S
Molecular Weight455.54 g/mol
Exact Mass455.16
IUPAC Nameethyl 3-[[2-[[4-(3-methoxypropyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
SMILESCCOC(=O)c1cccc(NC(=O)CSc2nnc(-c3ccncc3)n2CCCOC)c1
InChIInChI=1S/C22H25N5O4S/c1-3-31-21(29)17-6-4-7-18(14-17)24-19(28)15-32-22-26-25-20(16-8-10-23-11-9-16)27(22)12-5-13-30-2/h4,6-11,14H,3,5,12-13,15H2,1-2H3,(H,24,28)
InChIKeyHLMNYPILCRUEHJ-UHFFFAOYSA-N
XLogP3.28
TPSA108.23 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.54
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[2-[[4-(3-methoxypropyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate?
The IUPAC name of ethyl 3-[[2-[[4-(3-methoxypropyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate (CID 647075) is ethyl 3-[[2-[[4-(3-methoxypropyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate.
What is the SMILES notation for ethyl 3-[[2-[[4-(3-methoxypropyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate?
The canonical SMILES for ethyl 3-[[2-[[4-(3-methoxypropyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate is CCOC(=O)c1cccc(NC(=O)CSc2nnc(-c3ccncc3)n2CCCOC)c1.
What is the InChIKey of ethyl 3-[[2-[[4-(3-methoxypropyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate?
The InChIKey is HLMNYPILCRUEHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N5O4S/c1-3-31-21(29)17-6-4-7-18(14-17)24-19(28)15-32-22-26-25-20(16-8-10-23-11-9-16)27(22)12-5-13-30-2/h4,6-11,14H,3,5,12-13,15H2,1-2H3,(H,24,28).
What are the key properties of ethyl 3-[[2-[[4-(3-methoxypropyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate?
ethyl 3-[[2-[[4-(3-methoxypropyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate has a molecular weight of 455.54 g/mol, XLogP of 3.28, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[2-[[4-(3-methoxypropyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate is sourced from PubChem (CID 647075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).