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

C13H14FN3O3S — CID 60626327

IUPAC4-ethyl-3-[2-(5-fluoro-2-methoxyphenyl)-2-oxoethyl]sulfanyl-1H-1,2,4-triazol-5-one
SMILESCCn1c(SCC(=O)c2cc(F)ccc2OC)n[nH]c1=O
InChIInChI=1S/C13H14FN3O3S/c1-3-17-12(19)15-16-13(17)21-7-10(18)9-6-8(14)4-5-11(9)20-2/h4-6H,3,7H2,1-2H3,(H,15,19)
InChIKeyHMAFTEFFHFZQFN-UHFFFAOYSA-N
MW311.34 g/mol
LogP1.71
Rot. Bonds6

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

4-ethyl-3-[2-(5-fluoro-2-methoxyphenyl)-2-oxoethyl]sulfanyl-1H-1,2,4-triazol-5-one (PubChem CID 60626327) has the molecular formula C13H14FN3O3S and a molecular weight of 311.34 g/mol. Its IUPAC name is 4-ethyl-3-[2-(5-fluoro-2-methoxyphenyl)-2-oxoethyl]sulfanyl-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name4-ethyl-3-[2-(5-fluoro-2-methoxyphenyl)-2-oxoethyl]sulfanyl-1H-1,2,4-triazol-5-one
PubChem CID60626327
Molecular FormulaC13H14FN3O3S
Molecular Weight311.34 g/mol
Exact Mass311.07
IUPAC Name4-ethyl-3-[2-(5-fluoro-2-methoxyphenyl)-2-oxoethyl]sulfanyl-1H-1,2,4-triazol-5-one
SMILESCCn1c(SCC(=O)c2cc(F)ccc2OC)n[nH]c1=O
InChIInChI=1S/C13H14FN3O3S/c1-3-17-12(19)15-16-13(17)21-7-10(18)9-6-8(14)4-5-11(9)20-2/h4-6H,3,7H2,1-2H3,(H,15,19)
InChIKeyHMAFTEFFHFZQFN-UHFFFAOYSA-N
XLogP1.71
TPSA76.98 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.34
LogP ≤ 51.71
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-(5-fluoro-2-methoxyphenyl)-2-oxoethyl]sulfanyl-1H-1,2,4-triazol-5-one?
The IUPAC name of 4-ethyl-3-[2-(5-fluoro-2-methoxyphenyl)-2-oxoethyl]sulfanyl-1H-1,2,4-triazol-5-one (CID 60626327) is 4-ethyl-3-[2-(5-fluoro-2-methoxyphenyl)-2-oxoethyl]sulfanyl-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 4-ethyl-3-[2-(5-fluoro-2-methoxyphenyl)-2-oxoethyl]sulfanyl-1H-1,2,4-triazol-5-one?
The canonical SMILES for 4-ethyl-3-[2-(5-fluoro-2-methoxyphenyl)-2-oxoethyl]sulfanyl-1H-1,2,4-triazol-5-one is CCn1c(SCC(=O)c2cc(F)ccc2OC)n[nH]c1=O.
What is the InChIKey of 4-ethyl-3-[2-(5-fluoro-2-methoxyphenyl)-2-oxoethyl]sulfanyl-1H-1,2,4-triazol-5-one?
The InChIKey is HMAFTEFFHFZQFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14FN3O3S/c1-3-17-12(19)15-16-13(17)21-7-10(18)9-6-8(14)4-5-11(9)20-2/h4-6H,3,7H2,1-2H3,(H,15,19).
What are the key properties of 4-ethyl-3-[2-(5-fluoro-2-methoxyphenyl)-2-oxoethyl]sulfanyl-1H-1,2,4-triazol-5-one?
4-ethyl-3-[2-(5-fluoro-2-methoxyphenyl)-2-oxoethyl]sulfanyl-1H-1,2,4-triazol-5-one has a molecular weight of 311.34 g/mol, XLogP of 1.71, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-3-[2-(5-fluoro-2-methoxyphenyl)-2-oxoethyl]sulfanyl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 60626327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).