ethyl 2-[[5-(furan-2-yl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetate

C10H11N3O3S — CID 735685

IUPACethyl 2-[[5-(furan-2-yl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetate
SMILESCCOC(=O)CSc1n[nH]c(-c2ccco2)n1
InChIInChI=1S/C10H11N3O3S/c1-2-15-8(14)6-17-10-11-9(12-13-10)7-4-3-5-16-7/h3-5H,2,6H2,1H3,(H,11,12,13)
InChIKeyVBGUIUDTXJDVDS-UHFFFAOYSA-N
MW253.28 g/mol
LogP1.72
Rot. Bonds5

About ethyl 2-[[5-(furan-2-yl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetate

ethyl 2-[[5-(furan-2-yl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetate (PubChem CID 735685) has the molecular formula C10H11N3O3S and a molecular weight of 253.28 g/mol. Its IUPAC name is ethyl 2-[[5-(furan-2-yl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetate.

Molecular Properties

Compound Nameethyl 2-[[5-(furan-2-yl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetate
PubChem CID735685
Molecular FormulaC10H11N3O3S
Molecular Weight253.28 g/mol
Exact Mass253.05
IUPAC Nameethyl 2-[[5-(furan-2-yl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetate
SMILESCCOC(=O)CSc1n[nH]c(-c2ccco2)n1
InChIInChI=1S/C10H11N3O3S/c1-2-15-8(14)6-17-10-11-9(12-13-10)7-4-3-5-16-7/h3-5H,2,6H2,1H3,(H,11,12,13)
InChIKeyVBGUIUDTXJDVDS-UHFFFAOYSA-N
XLogP1.72
TPSA81.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.28
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[5-(furan-2-yl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetate?
The IUPAC name of ethyl 2-[[5-(furan-2-yl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetate (CID 735685) is ethyl 2-[[5-(furan-2-yl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetate.
What is the SMILES notation for ethyl 2-[[5-(furan-2-yl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetate?
The canonical SMILES for ethyl 2-[[5-(furan-2-yl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetate is CCOC(=O)CSc1n[nH]c(-c2ccco2)n1.
What is the InChIKey of ethyl 2-[[5-(furan-2-yl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetate?
The InChIKey is VBGUIUDTXJDVDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11N3O3S/c1-2-15-8(14)6-17-10-11-9(12-13-10)7-4-3-5-16-7/h3-5H,2,6H2,1H3,(H,11,12,13).
What are the key properties of ethyl 2-[[5-(furan-2-yl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetate?
ethyl 2-[[5-(furan-2-yl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetate has a molecular weight of 253.28 g/mol, XLogP of 1.72, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[5-(furan-2-yl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetate is sourced from PubChem (CID 735685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).