3-[4-fluoro-2-[(1R)-1-hydroxyethyl]phenyl]sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione

C12H12FN3O3S — CID 107783560

IUPAC3-[4-fluoro-2-[(1R)-1-hydroxyethyl]phenyl]sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione
SMILESC[C@@H](O)c1cc(F)ccc1Sc1nc(=O)c(=O)[nH]n1C
InChIInChI=1S/C12H12FN3O3S/c1-6(17)8-5-7(13)3-4-9(8)20-12-14-10(18)11(19)15-16(12)2/h3-6,17H,1-2H3,(H,15,19)/t6-/m1/s1
InChIKeyGSMAXIUESBGNKR-ZCFIWIBFSA-N
MW297.31 g/mol
LogP0.81
Rot. Bonds3

About 3-[4-fluoro-2-[(1R)-1-hydroxyethyl]phenyl]sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione

3-[4-fluoro-2-[(1R)-1-hydroxyethyl]phenyl]sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione (PubChem CID 107783560) has the molecular formula C12H12FN3O3S and a molecular weight of 297.31 g/mol. Its IUPAC name is 3-[4-fluoro-2-[(1R)-1-hydroxyethyl]phenyl]sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione.

Molecular Properties

Compound Name3-[4-fluoro-2-[(1R)-1-hydroxyethyl]phenyl]sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione
PubChem CID107783560
Molecular FormulaC12H12FN3O3S
Molecular Weight297.31 g/mol
Exact Mass297.06
IUPAC Name3-[4-fluoro-2-[(1R)-1-hydroxyethyl]phenyl]sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione
SMILESC[C@@H](O)c1cc(F)ccc1Sc1nc(=O)c(=O)[nH]n1C
InChIInChI=1S/C12H12FN3O3S/c1-6(17)8-5-7(13)3-4-9(8)20-12-14-10(18)11(19)15-16(12)2/h3-6,17H,1-2H3,(H,15,19)/t6-/m1/s1
InChIKeyGSMAXIUESBGNKR-ZCFIWIBFSA-N
XLogP0.81
TPSA87.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.31
LogP ≤ 50.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze 3-[4-fluoro-2-[(1R)-1-hydroxyethyl]phenyl]sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione with MolForge

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Related Compounds

3-[4-amino-2-(difluoromethyl)phenyl]sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione
CID 107785615
4-ethyl-3-[4-fluoro-2-[(1R)-1-hydroxyethyl]phenyl]sulfanyl-1H-1,2,4-triazol-5-one
CID 78951593
3-[2-(1-hydroxyethyl)-3-methoxyphenyl]sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione
CID 107783589
3-(2-amino-3-fluorophenyl)sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione
CID 107785627
(1S)-1-[5-fluoro-2-(1-methylpyrazol-4-yl)sulfanylphenyl]ethanol
CID 63835113
3-[3-fluoro-5-(hydroxymethyl)phenyl]sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione
CID 107783563
(1R)-1-[5-fluoro-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]phenyl]ethanol
CID 78951688
2-[4-fluoro-2-[(1S)-1-hydroxyethyl]phenyl]sulfanyl-1H-pyrimidin-6-one
CID 63814474
4-chloro-2-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanyl]benzoic acid
CID 107782719
3-amino-4-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanyl]benzenesulfonamide
CID 107785681
3-[5-bromo-2-(hydroxymethyl)phenyl]sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione
CID 107783559
3-(3-hydroxybutan-2-ylsulfanyl)-2-methyl-1H-1,2,4-triazine-5,6-dione
CID 107786267

Frequently Asked Questions

What is the IUPAC name of 3-[4-fluoro-2-[(1R)-1-hydroxyethyl]phenyl]sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione?
The IUPAC name of 3-[4-fluoro-2-[(1R)-1-hydroxyethyl]phenyl]sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione (CID 107783560) is 3-[4-fluoro-2-[(1R)-1-hydroxyethyl]phenyl]sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione.
What is the SMILES notation for 3-[4-fluoro-2-[(1R)-1-hydroxyethyl]phenyl]sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione?
The canonical SMILES for 3-[4-fluoro-2-[(1R)-1-hydroxyethyl]phenyl]sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione is C[C@@H](O)c1cc(F)ccc1Sc1nc(=O)c(=O)[nH]n1C.
What is the InChIKey of 3-[4-fluoro-2-[(1R)-1-hydroxyethyl]phenyl]sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione?
The InChIKey is GSMAXIUESBGNKR-ZCFIWIBFSA-N. The full InChI is InChI=1S/C12H12FN3O3S/c1-6(17)8-5-7(13)3-4-9(8)20-12-14-10(18)11(19)15-16(12)2/h3-6,17H,1-2H3,(H,15,19)/t6-/m1/s1.
What are the key properties of 3-[4-fluoro-2-[(1R)-1-hydroxyethyl]phenyl]sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione?
3-[4-fluoro-2-[(1R)-1-hydroxyethyl]phenyl]sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione has a molecular weight of 297.31 g/mol, XLogP of 0.81, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-fluoro-2-[(1R)-1-hydroxyethyl]phenyl]sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione is sourced from PubChem (CID 107783560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).