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

C10H11N3O3S — CID 55023752

IUPAC4-ethyl-3-[2-(furan-2-yl)-2-oxoethyl]sulfanyl-1H-1,2,4-triazol-5-one
SMILESCCn1c(SCC(=O)c2ccco2)n[nH]c1=O
InChIInChI=1S/C10H11N3O3S/c1-2-13-9(15)11-12-10(13)17-6-7(14)8-4-3-5-16-8/h3-5H,2,6H2,1H3,(H,11,15)
InChIKeyVYBNDWOPRGRQCJ-UHFFFAOYSA-N
MW253.28 g/mol
LogP1.16
Rot. Bonds5

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

4-ethyl-3-[2-(furan-2-yl)-2-oxoethyl]sulfanyl-1H-1,2,4-triazol-5-one (PubChem CID 55023752) has the molecular formula C10H11N3O3S and a molecular weight of 253.28 g/mol. Its IUPAC name is 4-ethyl-3-[2-(furan-2-yl)-2-oxoethyl]sulfanyl-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name4-ethyl-3-[2-(furan-2-yl)-2-oxoethyl]sulfanyl-1H-1,2,4-triazol-5-one
PubChem CID55023752
Molecular FormulaC10H11N3O3S
Molecular Weight253.28 g/mol
Exact Mass253.05
IUPAC Name4-ethyl-3-[2-(furan-2-yl)-2-oxoethyl]sulfanyl-1H-1,2,4-triazol-5-one
SMILESCCn1c(SCC(=O)c2ccco2)n[nH]c1=O
InChIInChI=1S/C10H11N3O3S/c1-2-13-9(15)11-12-10(13)17-6-7(14)8-4-3-5-16-8/h3-5H,2,6H2,1H3,(H,11,15)
InChIKeyVYBNDWOPRGRQCJ-UHFFFAOYSA-N
XLogP1.16
TPSA80.89 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 ≤ 51.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-ethyl-3-[2-(furan-2-yl)-2-oxoethyl]sulfanyl-1H-1,2,4-triazol-5-one?
The IUPAC name of 4-ethyl-3-[2-(furan-2-yl)-2-oxoethyl]sulfanyl-1H-1,2,4-triazol-5-one (CID 55023752) is 4-ethyl-3-[2-(furan-2-yl)-2-oxoethyl]sulfanyl-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 4-ethyl-3-[2-(furan-2-yl)-2-oxoethyl]sulfanyl-1H-1,2,4-triazol-5-one?
The canonical SMILES for 4-ethyl-3-[2-(furan-2-yl)-2-oxoethyl]sulfanyl-1H-1,2,4-triazol-5-one is CCn1c(SCC(=O)c2ccco2)n[nH]c1=O.
What is the InChIKey of 4-ethyl-3-[2-(furan-2-yl)-2-oxoethyl]sulfanyl-1H-1,2,4-triazol-5-one?
The InChIKey is VYBNDWOPRGRQCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11N3O3S/c1-2-13-9(15)11-12-10(13)17-6-7(14)8-4-3-5-16-8/h3-5H,2,6H2,1H3,(H,11,15).
What are the key properties of 4-ethyl-3-[2-(furan-2-yl)-2-oxoethyl]sulfanyl-1H-1,2,4-triazol-5-one?
4-ethyl-3-[2-(furan-2-yl)-2-oxoethyl]sulfanyl-1H-1,2,4-triazol-5-one has a molecular weight of 253.28 g/mol, XLogP of 1.16, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-3-[2-(furan-2-yl)-2-oxoethyl]sulfanyl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 55023752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).