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

C15H18FN5O3S — CID 168900969

IUPAC5-[2-fluoro-6-hydroxy-3-[1-(3-methylbutyl)triazol-4-yl]phenyl]-1-oxo-1,2,5-thiadiazolidin-3-one
SMILESCC(C)CCn1cc(-c2ccc(O)c(N3CC(=O)NS3=O)c2F)nn1
InChIInChI=1S/C15H18FN5O3S/c1-9(2)5-6-20-7-11(17-19-20)10-3-4-12(22)15(14(10)16)21-8-13(23)18-25(21)24/h3-4,7,9,22H,5-6,8H2,1-2H3,(H,18,23)
InChIKeyMDYNBWCLABJDGN-UHFFFAOYSA-N
MW367.41 g/mol
LogP1.35
Rot. Bonds5

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

5-[2-fluoro-6-hydroxy-3-[1-(3-methylbutyl)triazol-4-yl]phenyl]-1-oxo-1,2,5-thiadiazolidin-3-one (PubChem CID 168900969) has the molecular formula C15H18FN5O3S and a molecular weight of 367.41 g/mol. Its IUPAC name is 5-[2-fluoro-6-hydroxy-3-[1-(3-methylbutyl)triazol-4-yl]phenyl]-1-oxo-1,2,5-thiadiazolidin-3-one.

Molecular Properties

Compound Name5-[2-fluoro-6-hydroxy-3-[1-(3-methylbutyl)triazol-4-yl]phenyl]-1-oxo-1,2,5-thiadiazolidin-3-one
PubChem CID168900969
Molecular FormulaC15H18FN5O3S
Molecular Weight367.41 g/mol
Exact Mass367.11
IUPAC Name5-[2-fluoro-6-hydroxy-3-[1-(3-methylbutyl)triazol-4-yl]phenyl]-1-oxo-1,2,5-thiadiazolidin-3-one
SMILESCC(C)CCn1cc(-c2ccc(O)c(N3CC(=O)NS3=O)c2F)nn1
InChIInChI=1S/C15H18FN5O3S/c1-9(2)5-6-20-7-11(17-19-20)10-3-4-12(22)15(14(10)16)21-8-13(23)18-25(21)24/h3-4,7,9,22H,5-6,8H2,1-2H3,(H,18,23)
InChIKeyMDYNBWCLABJDGN-UHFFFAOYSA-N
XLogP1.35
TPSA100.35 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.41
LogP ≤ 51.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[2-fluoro-6-hydroxy-3-[1-(3-methylbutyl)triazol-4-yl]phenyl]-1-oxo-1,2,5-thiadiazolidin-3-one?
The IUPAC name of 5-[2-fluoro-6-hydroxy-3-[1-(3-methylbutyl)triazol-4-yl]phenyl]-1-oxo-1,2,5-thiadiazolidin-3-one (CID 168900969) is 5-[2-fluoro-6-hydroxy-3-[1-(3-methylbutyl)triazol-4-yl]phenyl]-1-oxo-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-oxo-1,2,5-thiadiazolidin-3-one?
The canonical SMILES for 5-[2-fluoro-6-hydroxy-3-[1-(3-methylbutyl)triazol-4-yl]phenyl]-1-oxo-1,2,5-thiadiazolidin-3-one is CC(C)CCn1cc(-c2ccc(O)c(N3CC(=O)NS3=O)c2F)nn1.
What is the InChIKey of 5-[2-fluoro-6-hydroxy-3-[1-(3-methylbutyl)triazol-4-yl]phenyl]-1-oxo-1,2,5-thiadiazolidin-3-one?
The InChIKey is MDYNBWCLABJDGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18FN5O3S/c1-9(2)5-6-20-7-11(17-19-20)10-3-4-12(22)15(14(10)16)21-8-13(23)18-25(21)24/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-oxo-1,2,5-thiadiazolidin-3-one?
5-[2-fluoro-6-hydroxy-3-[1-(3-methylbutyl)triazol-4-yl]phenyl]-1-oxo-1,2,5-thiadiazolidin-3-one has a molecular weight of 367.41 g/mol, XLogP of 1.35, 5 rotatable bonds, 2 hydrogen bond donors, and 6 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-oxo-1,2,5-thiadiazolidin-3-one is sourced from PubChem (CID 168900969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).