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

C11H12FN3O2S — CID 55240628

IUPAC4-ethyl-3-[2-fluoro-4-(hydroxymethyl)phenyl]sulfanyl-1H-1,2,4-triazol-5-one
SMILESCCn1c(Sc2ccc(CO)cc2F)n[nH]c1=O
InChIInChI=1S/C11H12FN3O2S/c1-2-15-10(17)13-14-11(15)18-9-4-3-7(6-16)5-8(9)12/h3-5,16H,2,6H2,1H3,(H,13,17)
InChIKeyKTOBVTPPBYQABE-UHFFFAOYSA-N
MW269.30 g/mol
LogP1.37
Rot. Bonds4

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

4-ethyl-3-[2-fluoro-4-(hydroxymethyl)phenyl]sulfanyl-1H-1,2,4-triazol-5-one (PubChem CID 55240628) has the molecular formula C11H12FN3O2S and a molecular weight of 269.30 g/mol. Its IUPAC name is 4-ethyl-3-[2-fluoro-4-(hydroxymethyl)phenyl]sulfanyl-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name4-ethyl-3-[2-fluoro-4-(hydroxymethyl)phenyl]sulfanyl-1H-1,2,4-triazol-5-one
PubChem CID55240628
Molecular FormulaC11H12FN3O2S
Molecular Weight269.30 g/mol
Exact Mass269.06
IUPAC Name4-ethyl-3-[2-fluoro-4-(hydroxymethyl)phenyl]sulfanyl-1H-1,2,4-triazol-5-one
SMILESCCn1c(Sc2ccc(CO)cc2F)n[nH]c1=O
InChIInChI=1S/C11H12FN3O2S/c1-2-15-10(17)13-14-11(15)18-9-4-3-7(6-16)5-8(9)12/h3-5,16H,2,6H2,1H3,(H,13,17)
InChIKeyKTOBVTPPBYQABE-UHFFFAOYSA-N
XLogP1.37
TPSA70.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.30
LogP ≤ 51.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-ethyl-3-[2-fluoro-4-(hydroxymethyl)phenyl]sulfanyl-1H-1,2,4-triazol-5-one?
The IUPAC name of 4-ethyl-3-[2-fluoro-4-(hydroxymethyl)phenyl]sulfanyl-1H-1,2,4-triazol-5-one (CID 55240628) is 4-ethyl-3-[2-fluoro-4-(hydroxymethyl)phenyl]sulfanyl-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 4-ethyl-3-[2-fluoro-4-(hydroxymethyl)phenyl]sulfanyl-1H-1,2,4-triazol-5-one?
The canonical SMILES for 4-ethyl-3-[2-fluoro-4-(hydroxymethyl)phenyl]sulfanyl-1H-1,2,4-triazol-5-one is CCn1c(Sc2ccc(CO)cc2F)n[nH]c1=O.
What is the InChIKey of 4-ethyl-3-[2-fluoro-4-(hydroxymethyl)phenyl]sulfanyl-1H-1,2,4-triazol-5-one?
The InChIKey is KTOBVTPPBYQABE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12FN3O2S/c1-2-15-10(17)13-14-11(15)18-9-4-3-7(6-16)5-8(9)12/h3-5,16H,2,6H2,1H3,(H,13,17).
What are the key properties of 4-ethyl-3-[2-fluoro-4-(hydroxymethyl)phenyl]sulfanyl-1H-1,2,4-triazol-5-one?
4-ethyl-3-[2-fluoro-4-(hydroxymethyl)phenyl]sulfanyl-1H-1,2,4-triazol-5-one has a molecular weight of 269.30 g/mol, XLogP of 1.37, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-3-[2-fluoro-4-(hydroxymethyl)phenyl]sulfanyl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 55240628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).