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

C12H12FN3O3S — CID 60778947

IUPAC4-ethyl-3-[2-(5-fluoro-2-hydroxyphenyl)-2-oxoethyl]sulfanyl-1H-1,2,4-triazol-5-one
SMILESCCn1c(SCC(=O)c2cc(F)ccc2O)n[nH]c1=O
InChIInChI=1S/C12H12FN3O3S/c1-2-16-11(19)14-15-12(16)20-6-10(18)8-5-7(13)3-4-9(8)17/h3-5,17H,2,6H2,1H3,(H,14,19)
InChIKeyPZUNUYNUYBJQNS-UHFFFAOYSA-N
MW297.31 g/mol
LogP1.41
Rot. Bonds5

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

4-ethyl-3-[2-(5-fluoro-2-hydroxyphenyl)-2-oxoethyl]sulfanyl-1H-1,2,4-triazol-5-one (PubChem CID 60778947) has the molecular formula C12H12FN3O3S and a molecular weight of 297.31 g/mol. Its IUPAC name is 4-ethyl-3-[2-(5-fluoro-2-hydroxyphenyl)-2-oxoethyl]sulfanyl-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name4-ethyl-3-[2-(5-fluoro-2-hydroxyphenyl)-2-oxoethyl]sulfanyl-1H-1,2,4-triazol-5-one
PubChem CID60778947
Molecular FormulaC12H12FN3O3S
Molecular Weight297.31 g/mol
Exact Mass297.06
IUPAC Name4-ethyl-3-[2-(5-fluoro-2-hydroxyphenyl)-2-oxoethyl]sulfanyl-1H-1,2,4-triazol-5-one
SMILESCCn1c(SCC(=O)c2cc(F)ccc2O)n[nH]c1=O
InChIInChI=1S/C12H12FN3O3S/c1-2-16-11(19)14-15-12(16)20-6-10(18)8-5-7(13)3-4-9(8)17/h3-5,17H,2,6H2,1H3,(H,14,19)
InChIKeyPZUNUYNUYBJQNS-UHFFFAOYSA-N
XLogP1.41
TPSA87.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.31
LogP ≤ 51.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-ethyl-3-[2-(5-fluoro-2-hydroxyphenyl)-2-oxoethyl]sulfanyl-1H-1,2,4-triazol-5-one?
The IUPAC name of 4-ethyl-3-[2-(5-fluoro-2-hydroxyphenyl)-2-oxoethyl]sulfanyl-1H-1,2,4-triazol-5-one (CID 60778947) is 4-ethyl-3-[2-(5-fluoro-2-hydroxyphenyl)-2-oxoethyl]sulfanyl-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 4-ethyl-3-[2-(5-fluoro-2-hydroxyphenyl)-2-oxoethyl]sulfanyl-1H-1,2,4-triazol-5-one?
The canonical SMILES for 4-ethyl-3-[2-(5-fluoro-2-hydroxyphenyl)-2-oxoethyl]sulfanyl-1H-1,2,4-triazol-5-one is CCn1c(SCC(=O)c2cc(F)ccc2O)n[nH]c1=O.
What is the InChIKey of 4-ethyl-3-[2-(5-fluoro-2-hydroxyphenyl)-2-oxoethyl]sulfanyl-1H-1,2,4-triazol-5-one?
The InChIKey is PZUNUYNUYBJQNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12FN3O3S/c1-2-16-11(19)14-15-12(16)20-6-10(18)8-5-7(13)3-4-9(8)17/h3-5,17H,2,6H2,1H3,(H,14,19).
What are the key properties of 4-ethyl-3-[2-(5-fluoro-2-hydroxyphenyl)-2-oxoethyl]sulfanyl-1H-1,2,4-triazol-5-one?
4-ethyl-3-[2-(5-fluoro-2-hydroxyphenyl)-2-oxoethyl]sulfanyl-1H-1,2,4-triazol-5-one has a molecular weight of 297.31 g/mol, XLogP of 1.41, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-3-[2-(5-fluoro-2-hydroxyphenyl)-2-oxoethyl]sulfanyl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 60778947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).