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

C12H14FN3O2S — CID 55240052

IUPAC3-[4-fluoro-2-(hydroxymethyl)phenyl]sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one
SMILESCC(C)n1c(Sc2ccc(F)cc2CO)n[nH]c1=O
InChIInChI=1S/C12H14FN3O2S/c1-7(2)16-11(18)14-15-12(16)19-10-4-3-9(13)5-8(10)6-17/h3-5,7,17H,6H2,1-2H3,(H,14,18)
InChIKeyBSAIOIPNHMCDIR-UHFFFAOYSA-N
MW283.33 g/mol
LogP1.93
Rot. Bonds4

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

3-[4-fluoro-2-(hydroxymethyl)phenyl]sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one (PubChem CID 55240052) has the molecular formula C12H14FN3O2S and a molecular weight of 283.33 g/mol. Its IUPAC name is 3-[4-fluoro-2-(hydroxymethyl)phenyl]sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-[4-fluoro-2-(hydroxymethyl)phenyl]sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one
PubChem CID55240052
Molecular FormulaC12H14FN3O2S
Molecular Weight283.33 g/mol
Exact Mass283.08
IUPAC Name3-[4-fluoro-2-(hydroxymethyl)phenyl]sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one
SMILESCC(C)n1c(Sc2ccc(F)cc2CO)n[nH]c1=O
InChIInChI=1S/C12H14FN3O2S/c1-7(2)16-11(18)14-15-12(16)19-10-4-3-9(13)5-8(10)6-17/h3-5,7,17H,6H2,1-2H3,(H,14,18)
InChIKeyBSAIOIPNHMCDIR-UHFFFAOYSA-N
XLogP1.93
TPSA70.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.33
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[4-fluoro-2-(hydroxymethyl)phenyl]sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-[4-fluoro-2-(hydroxymethyl)phenyl]sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one (CID 55240052) is 3-[4-fluoro-2-(hydroxymethyl)phenyl]sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-[4-fluoro-2-(hydroxymethyl)phenyl]sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-[4-fluoro-2-(hydroxymethyl)phenyl]sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one is CC(C)n1c(Sc2ccc(F)cc2CO)n[nH]c1=O.
What is the InChIKey of 3-[4-fluoro-2-(hydroxymethyl)phenyl]sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one?
The InChIKey is BSAIOIPNHMCDIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14FN3O2S/c1-7(2)16-11(18)14-15-12(16)19-10-4-3-9(13)5-8(10)6-17/h3-5,7,17H,6H2,1-2H3,(H,14,18).
What are the key properties of 3-[4-fluoro-2-(hydroxymethyl)phenyl]sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one?
3-[4-fluoro-2-(hydroxymethyl)phenyl]sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one has a molecular weight of 283.33 g/mol, XLogP of 1.93, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-fluoro-2-(hydroxymethyl)phenyl]sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 55240052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).