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

C11H10FN3O3S — CID 60779041

IUPAC3-[2-(5-fluoro-2-hydroxyphenyl)-2-oxoethyl]sulfanyl-4-methyl-1H-1,2,4-triazol-5-one
SMILESCn1c(SCC(=O)c2cc(F)ccc2O)n[nH]c1=O
InChIInChI=1S/C11H10FN3O3S/c1-15-10(18)13-14-11(15)19-5-9(17)7-4-6(12)2-3-8(7)16/h2-4,16H,5H2,1H3,(H,13,18)
InChIKeyGXEIFYSNMMVCTD-UHFFFAOYSA-N
MW283.28 g/mol
LogP0.93
Rot. Bonds4

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

3-[2-(5-fluoro-2-hydroxyphenyl)-2-oxoethyl]sulfanyl-4-methyl-1H-1,2,4-triazol-5-one (PubChem CID 60779041) has the molecular formula C11H10FN3O3S and a molecular weight of 283.28 g/mol. Its IUPAC name is 3-[2-(5-fluoro-2-hydroxyphenyl)-2-oxoethyl]sulfanyl-4-methyl-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-[2-(5-fluoro-2-hydroxyphenyl)-2-oxoethyl]sulfanyl-4-methyl-1H-1,2,4-triazol-5-one
PubChem CID60779041
Molecular FormulaC11H10FN3O3S
Molecular Weight283.28 g/mol
Exact Mass283.04
IUPAC Name3-[2-(5-fluoro-2-hydroxyphenyl)-2-oxoethyl]sulfanyl-4-methyl-1H-1,2,4-triazol-5-one
SMILESCn1c(SCC(=O)c2cc(F)ccc2O)n[nH]c1=O
InChIInChI=1S/C11H10FN3O3S/c1-15-10(18)13-14-11(15)19-5-9(17)7-4-6(12)2-3-8(7)16/h2-4,16H,5H2,1H3,(H,13,18)
InChIKeyGXEIFYSNMMVCTD-UHFFFAOYSA-N
XLogP0.93
TPSA87.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.28
LogP ≤ 50.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(5-fluoro-2-hydroxyphenyl)-2-oxoethyl]sulfanyl-4-methyl-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-[2-(5-fluoro-2-hydroxyphenyl)-2-oxoethyl]sulfanyl-4-methyl-1H-1,2,4-triazol-5-one (CID 60779041) is 3-[2-(5-fluoro-2-hydroxyphenyl)-2-oxoethyl]sulfanyl-4-methyl-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-[2-(5-fluoro-2-hydroxyphenyl)-2-oxoethyl]sulfanyl-4-methyl-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-[2-(5-fluoro-2-hydroxyphenyl)-2-oxoethyl]sulfanyl-4-methyl-1H-1,2,4-triazol-5-one is Cn1c(SCC(=O)c2cc(F)ccc2O)n[nH]c1=O.
What is the InChIKey of 3-[2-(5-fluoro-2-hydroxyphenyl)-2-oxoethyl]sulfanyl-4-methyl-1H-1,2,4-triazol-5-one?
The InChIKey is GXEIFYSNMMVCTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10FN3O3S/c1-15-10(18)13-14-11(15)19-5-9(17)7-4-6(12)2-3-8(7)16/h2-4,16H,5H2,1H3,(H,13,18).
What are the key properties of 3-[2-(5-fluoro-2-hydroxyphenyl)-2-oxoethyl]sulfanyl-4-methyl-1H-1,2,4-triazol-5-one?
3-[2-(5-fluoro-2-hydroxyphenyl)-2-oxoethyl]sulfanyl-4-methyl-1H-1,2,4-triazol-5-one has a molecular weight of 283.28 g/mol, XLogP of 0.93, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(5-fluoro-2-hydroxyphenyl)-2-oxoethyl]sulfanyl-4-methyl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 60779041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).