5-[2-fluoro-6-hydroxy-3-[1-(3-methylbutyl)triazol-4-yl]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one

C15H18FN5O4S — CID 168900853

IUPAC5-[2-fluoro-6-hydroxy-3-[1-(3-methylbutyl)triazol-4-yl]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
SMILESCC(C)CCn1cc(-c2ccc(O)c(N3CC(=O)NS3(=O)=O)c2F)nn1
InChIInChI=1S/C15H18FN5O4S/c1-9(2)5-6-20-7-11(17-19-20)10-3-4-12(22)15(14(10)16)21-8-13(23)18-26(21,24)25/h3-4,7,9,22H,5-6,8H2,1-2H3,(H,18,23)
InChIKeyKFMSZBXTFZAFKB-UHFFFAOYSA-N
MW383.41 g/mol
LogP1.02
Rot. Bonds5

About 5-[2-fluoro-6-hydroxy-3-[1-(3-methylbutyl)triazol-4-yl]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one

5-[2-fluoro-6-hydroxy-3-[1-(3-methylbutyl)triazol-4-yl]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one (PubChem CID 168900853) has the molecular formula C15H18FN5O4S and a molecular weight of 383.41 g/mol. Its IUPAC name is 5-[2-fluoro-6-hydroxy-3-[1-(3-methylbutyl)triazol-4-yl]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one.

Molecular Properties

Compound Name5-[2-fluoro-6-hydroxy-3-[1-(3-methylbutyl)triazol-4-yl]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
PubChem CID168900853
Molecular FormulaC15H18FN5O4S
Molecular Weight383.41 g/mol
Exact Mass383.11
IUPAC Name5-[2-fluoro-6-hydroxy-3-[1-(3-methylbutyl)triazol-4-yl]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
SMILESCC(C)CCn1cc(-c2ccc(O)c(N3CC(=O)NS3(=O)=O)c2F)nn1
InChIInChI=1S/C15H18FN5O4S/c1-9(2)5-6-20-7-11(17-19-20)10-3-4-12(22)15(14(10)16)21-8-13(23)18-26(21,24)25/h3-4,7,9,22H,5-6,8H2,1-2H3,(H,18,23)
InChIKeyKFMSZBXTFZAFKB-UHFFFAOYSA-N
XLogP1.02
TPSA117.42 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.41
LogP ≤ 51.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

5-[2-hydroxy-5-(1H-pyrrol-2-yl)-phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
CID 17757503
5-[2-Fluoro-6-hydroxy-3-[1-(3-methylbutyl)imidazol-4-yl]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
CID 168900486
5-[2-Fluoro-6-hydroxy-3-[1-(3-methylbutyl)pyrazol-4-yl]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
CID 168900824
5-[2-Fluoro-6-hydroxy-3-[1-(3-methylbutyl)pyrazol-3-yl]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
CID 168900982
5-[2-Fluoro-6-hydroxy-3-[1-(3-methylbutyl)pyrrol-3-yl]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
CID 172535010
5-[2-Hydroxy-5-[1-(4,4,4-trifluorobutyl)pyrazol-4-yl]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
CID 17757673
5-[2-Hydroxy-4-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
CID 57777383
3-[3-[2-Fluoro-4-hydroxy-3-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl]-1-methylpyrazol-5-yl]propanenitrile
CID 168900387
5-[3-[1-(3,3-Difluoropropyl)pyrazol-4-yl]-2-fluoro-6-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
CID 168900394
5-[3-(1-Cyclohexylpyrazol-4-yl)-2-fluoro-6-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
CID 168900409
5-[3-[5-Cyclopropyl-1-(pyrrolidin-3-ylmethyl)pyrazol-3-yl]-2-fluoro-6-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
CID 168900416
5-[3-[1-[[1-(Dimethylamino)cyclobutyl]methyl]pyrazol-4-yl]-2-fluoro-6-hydroxyphenyl]-1-oxo-1,2,5-thiadiazolidin-3-one
CID 168900419

Frequently Asked Questions

What is the IUPAC name of 5-[2-fluoro-6-hydroxy-3-[1-(3-methylbutyl)triazol-4-yl]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one?
The IUPAC name of 5-[2-fluoro-6-hydroxy-3-[1-(3-methylbutyl)triazol-4-yl]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one (CID 168900853) is 5-[2-fluoro-6-hydroxy-3-[1-(3-methylbutyl)triazol-4-yl]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one.
What is the SMILES notation for 5-[2-fluoro-6-hydroxy-3-[1-(3-methylbutyl)triazol-4-yl]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one?
The canonical SMILES for 5-[2-fluoro-6-hydroxy-3-[1-(3-methylbutyl)triazol-4-yl]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one is CC(C)CCn1cc(-c2ccc(O)c(N3CC(=O)NS3(=O)=O)c2F)nn1.
What is the InChIKey of 5-[2-fluoro-6-hydroxy-3-[1-(3-methylbutyl)triazol-4-yl]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one?
The InChIKey is KFMSZBXTFZAFKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18FN5O4S/c1-9(2)5-6-20-7-11(17-19-20)10-3-4-12(22)15(14(10)16)21-8-13(23)18-26(21,24)25/h3-4,7,9,22H,5-6,8H2,1-2H3,(H,18,23).
What are the key properties of 5-[2-fluoro-6-hydroxy-3-[1-(3-methylbutyl)triazol-4-yl]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one?
5-[2-fluoro-6-hydroxy-3-[1-(3-methylbutyl)triazol-4-yl]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one has a molecular weight of 383.41 g/mol, XLogP of 1.02, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-fluoro-6-hydroxy-3-[1-(3-methylbutyl)triazol-4-yl]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one is sourced from PubChem (CID 168900853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).