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

C13H14FN3O3S — CID 62884653

IUPAC3-[2-(5-fluoro-2-hydroxyphenyl)-2-oxoethyl]sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one
SMILESCC(C)n1c(SCC(=O)c2cc(F)ccc2O)n[nH]c1=O
InChIInChI=1S/C13H14FN3O3S/c1-7(2)17-12(20)15-16-13(17)21-6-11(19)9-5-8(14)3-4-10(9)18/h3-5,7,18H,6H2,1-2H3,(H,15,20)
InChIKeyKNSXFZRMYVGISM-UHFFFAOYSA-N
MW311.34 g/mol
LogP1.97
Rot. Bonds5

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

3-[2-(5-fluoro-2-hydroxyphenyl)-2-oxoethyl]sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one (PubChem CID 62884653) has the molecular formula C13H14FN3O3S and a molecular weight of 311.34 g/mol. Its IUPAC name is 3-[2-(5-fluoro-2-hydroxyphenyl)-2-oxoethyl]sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-[2-(5-fluoro-2-hydroxyphenyl)-2-oxoethyl]sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one
PubChem CID62884653
Molecular FormulaC13H14FN3O3S
Molecular Weight311.34 g/mol
Exact Mass311.07
IUPAC Name3-[2-(5-fluoro-2-hydroxyphenyl)-2-oxoethyl]sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one
SMILESCC(C)n1c(SCC(=O)c2cc(F)ccc2O)n[nH]c1=O
InChIInChI=1S/C13H14FN3O3S/c1-7(2)17-12(20)15-16-13(17)21-6-11(19)9-5-8(14)3-4-10(9)18/h3-5,7,18H,6H2,1-2H3,(H,15,20)
InChIKeyKNSXFZRMYVGISM-UHFFFAOYSA-N
XLogP1.97
TPSA87.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.34
LogP ≤ 51.97
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-propan-2-yl-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-[2-(5-fluoro-2-hydroxyphenyl)-2-oxoethyl]sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one (CID 62884653) is 3-[2-(5-fluoro-2-hydroxyphenyl)-2-oxoethyl]sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-[2-(5-fluoro-2-hydroxyphenyl)-2-oxoethyl]sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-[2-(5-fluoro-2-hydroxyphenyl)-2-oxoethyl]sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one is CC(C)n1c(SCC(=O)c2cc(F)ccc2O)n[nH]c1=O.
What is the InChIKey of 3-[2-(5-fluoro-2-hydroxyphenyl)-2-oxoethyl]sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one?
The InChIKey is KNSXFZRMYVGISM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14FN3O3S/c1-7(2)17-12(20)15-16-13(17)21-6-11(19)9-5-8(14)3-4-10(9)18/h3-5,7,18H,6H2,1-2H3,(H,15,20).
What are the key properties of 3-[2-(5-fluoro-2-hydroxyphenyl)-2-oxoethyl]sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one?
3-[2-(5-fluoro-2-hydroxyphenyl)-2-oxoethyl]sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one has a molecular weight of 311.34 g/mol, XLogP of 1.97, 5 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-propan-2-yl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 62884653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).