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

C12H12FN3O3S — CID 60645747

IUPAC3-[2-(5-fluoro-2-methoxyphenyl)-2-oxoethyl]sulfanyl-4-methyl-1H-1,2,4-triazol-5-one
SMILESCOc1ccc(F)cc1C(=O)CSc1n[nH]c(=O)n1C
InChIInChI=1S/C12H12FN3O3S/c1-16-11(18)14-15-12(16)20-6-9(17)8-5-7(13)3-4-10(8)19-2/h3-5H,6H2,1-2H3,(H,14,18)
InChIKeyODYRSKHBCHFVEQ-UHFFFAOYSA-N
MW297.31 g/mol
LogP1.23
Rot. Bonds5

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

3-[2-(5-fluoro-2-methoxyphenyl)-2-oxoethyl]sulfanyl-4-methyl-1H-1,2,4-triazol-5-one (PubChem CID 60645747) has the molecular formula C12H12FN3O3S and a molecular weight of 297.31 g/mol. Its IUPAC name is 3-[2-(5-fluoro-2-methoxyphenyl)-2-oxoethyl]sulfanyl-4-methyl-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-[2-(5-fluoro-2-methoxyphenyl)-2-oxoethyl]sulfanyl-4-methyl-1H-1,2,4-triazol-5-one
PubChem CID60645747
Molecular FormulaC12H12FN3O3S
Molecular Weight297.31 g/mol
Exact Mass297.06
IUPAC Name3-[2-(5-fluoro-2-methoxyphenyl)-2-oxoethyl]sulfanyl-4-methyl-1H-1,2,4-triazol-5-one
SMILESCOc1ccc(F)cc1C(=O)CSc1n[nH]c(=O)n1C
InChIInChI=1S/C12H12FN3O3S/c1-16-11(18)14-15-12(16)20-6-9(17)8-5-7(13)3-4-10(8)19-2/h3-5H,6H2,1-2H3,(H,14,18)
InChIKeyODYRSKHBCHFVEQ-UHFFFAOYSA-N
XLogP1.23
TPSA76.98 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.31
LogP ≤ 51.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(5-fluoro-2-methoxyphenyl)-2-oxoethyl]sulfanyl-4-methyl-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-[2-(5-fluoro-2-methoxyphenyl)-2-oxoethyl]sulfanyl-4-methyl-1H-1,2,4-triazol-5-one (CID 60645747) is 3-[2-(5-fluoro-2-methoxyphenyl)-2-oxoethyl]sulfanyl-4-methyl-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-[2-(5-fluoro-2-methoxyphenyl)-2-oxoethyl]sulfanyl-4-methyl-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-[2-(5-fluoro-2-methoxyphenyl)-2-oxoethyl]sulfanyl-4-methyl-1H-1,2,4-triazol-5-one is COc1ccc(F)cc1C(=O)CSc1n[nH]c(=O)n1C.
What is the InChIKey of 3-[2-(5-fluoro-2-methoxyphenyl)-2-oxoethyl]sulfanyl-4-methyl-1H-1,2,4-triazol-5-one?
The InChIKey is ODYRSKHBCHFVEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12FN3O3S/c1-16-11(18)14-15-12(16)20-6-9(17)8-5-7(13)3-4-10(8)19-2/h3-5H,6H2,1-2H3,(H,14,18).
What are the key properties of 3-[2-(5-fluoro-2-methoxyphenyl)-2-oxoethyl]sulfanyl-4-methyl-1H-1,2,4-triazol-5-one?
3-[2-(5-fluoro-2-methoxyphenyl)-2-oxoethyl]sulfanyl-4-methyl-1H-1,2,4-triazol-5-one has a molecular weight of 297.31 g/mol, XLogP of 1.23, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(5-fluoro-2-methoxyphenyl)-2-oxoethyl]sulfanyl-4-methyl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 60645747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).