ethyl 4-[2-[2-(2H-triazol-4-ylsulfanyl)propanoyloxy]ethoxy]benzoate

C16H19N3O5S — CID 54335019

IUPACethyl 4-[2-[2-(2H-triazol-4-ylsulfanyl)propanoyloxy]ethoxy]benzoate
SMILESCCOC(=O)c1ccc(OCCOC(=O)C(C)Sc2cn[nH]n2)cc1
InChIInChI=1S/C16H19N3O5S/c1-3-22-16(21)12-4-6-13(7-5-12)23-8-9-24-15(20)11(2)25-14-10-17-19-18-14/h4-7,10-11H,3,8-9H2,1-2H3,(H,17,18,19)
InChIKeyTUVUSUFKGVOWET-UHFFFAOYSA-N
MW365.41 g/mol
LogP2.08
Rot. Bonds9

About ethyl 4-[2-[2-(2H-triazol-4-ylsulfanyl)propanoyloxy]ethoxy]benzoate

ethyl 4-[2-[2-(2H-triazol-4-ylsulfanyl)propanoyloxy]ethoxy]benzoate (PubChem CID 54335019) has the molecular formula C16H19N3O5S and a molecular weight of 365.41 g/mol. Its IUPAC name is ethyl 4-[2-[2-(2H-triazol-4-ylsulfanyl)propanoyloxy]ethoxy]benzoate.

Molecular Properties

Compound Nameethyl 4-[2-[2-(2H-triazol-4-ylsulfanyl)propanoyloxy]ethoxy]benzoate
PubChem CID54335019
Molecular FormulaC16H19N3O5S
Molecular Weight365.41 g/mol
Exact Mass365.10
IUPAC Nameethyl 4-[2-[2-(2H-triazol-4-ylsulfanyl)propanoyloxy]ethoxy]benzoate
SMILESCCOC(=O)c1ccc(OCCOC(=O)C(C)Sc2cn[nH]n2)cc1
InChIInChI=1S/C16H19N3O5S/c1-3-22-16(21)12-4-6-13(7-5-12)23-8-9-24-15(20)11(2)25-14-10-17-19-18-14/h4-7,10-11H,3,8-9H2,1-2H3,(H,17,18,19)
InChIKeyTUVUSUFKGVOWET-UHFFFAOYSA-N
XLogP2.08
TPSA103.40 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.41
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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 4-[2-[2-(2H-triazol-4-ylsulfanyl)propanoyloxy]ethoxy]benzoate?
The IUPAC name of ethyl 4-[2-[2-(2H-triazol-4-ylsulfanyl)propanoyloxy]ethoxy]benzoate (CID 54335019) is ethyl 4-[2-[2-(2H-triazol-4-ylsulfanyl)propanoyloxy]ethoxy]benzoate.
What is the SMILES notation for ethyl 4-[2-[2-(2H-triazol-4-ylsulfanyl)propanoyloxy]ethoxy]benzoate?
The canonical SMILES for ethyl 4-[2-[2-(2H-triazol-4-ylsulfanyl)propanoyloxy]ethoxy]benzoate is CCOC(=O)c1ccc(OCCOC(=O)C(C)Sc2cn[nH]n2)cc1.
What is the InChIKey of ethyl 4-[2-[2-(2H-triazol-4-ylsulfanyl)propanoyloxy]ethoxy]benzoate?
The InChIKey is TUVUSUFKGVOWET-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O5S/c1-3-22-16(21)12-4-6-13(7-5-12)23-8-9-24-15(20)11(2)25-14-10-17-19-18-14/h4-7,10-11H,3,8-9H2,1-2H3,(H,17,18,19).
What are the key properties of ethyl 4-[2-[2-(2H-triazol-4-ylsulfanyl)propanoyloxy]ethoxy]benzoate?
ethyl 4-[2-[2-(2H-triazol-4-ylsulfanyl)propanoyloxy]ethoxy]benzoate has a molecular weight of 365.41 g/mol, XLogP of 2.08, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-[2-(2H-triazol-4-ylsulfanyl)propanoyloxy]ethoxy]benzoate is sourced from PubChem (CID 54335019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).