5-[3-(1-benzyltriazol-4-yl)-2-fluoro-6-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one

C17H14FN5O4S — CID 168900794

IUPAC5-[3-(1-benzyltriazol-4-yl)-2-fluoro-6-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
SMILESO=C1CN(c2c(O)ccc(-c3cn(Cc4ccccc4)nn3)c2F)S(=O)(=O)N1
InChIInChI=1S/C17H14FN5O4S/c18-16-12(13-9-22(21-19-13)8-11-4-2-1-3-5-11)6-7-14(24)17(16)23-10-15(25)20-28(23,26)27/h1-7,9,24H,8,10H2,(H,20,25)
InChIKeyQCVINFITJKXLAA-UHFFFAOYSA-N
MW403.40 g/mol
LogP1.02
Rot. Bonds4

About 5-[3-(1-benzyltriazol-4-yl)-2-fluoro-6-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one

5-[3-(1-benzyltriazol-4-yl)-2-fluoro-6-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one (PubChem CID 168900794) has the molecular formula C17H14FN5O4S and a molecular weight of 403.40 g/mol. Its IUPAC name is 5-[3-(1-benzyltriazol-4-yl)-2-fluoro-6-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one.

Molecular Properties

Compound Name5-[3-(1-benzyltriazol-4-yl)-2-fluoro-6-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
PubChem CID168900794
Molecular FormulaC17H14FN5O4S
Molecular Weight403.40 g/mol
Exact Mass403.08
IUPAC Name5-[3-(1-benzyltriazol-4-yl)-2-fluoro-6-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
SMILESO=C1CN(c2c(O)ccc(-c3cn(Cc4ccccc4)nn3)c2F)S(=O)(=O)N1
InChIInChI=1S/C17H14FN5O4S/c18-16-12(13-9-22(21-19-13)8-11-4-2-1-3-5-11)6-7-14(24)17(16)23-10-15(25)20-28(23,26)27/h1-7,9,24H,8,10H2,(H,20,25)
InChIKeyQCVINFITJKXLAA-UHFFFAOYSA-N
XLogP1.02
TPSA117.42 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.40
LogP ≤ 51.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[3-(1-benzyltriazol-4-yl)-2-fluoro-6-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one?
The IUPAC name of 5-[3-(1-benzyltriazol-4-yl)-2-fluoro-6-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one (CID 168900794) is 5-[3-(1-benzyltriazol-4-yl)-2-fluoro-6-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one.
What is the SMILES notation for 5-[3-(1-benzyltriazol-4-yl)-2-fluoro-6-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one?
The canonical SMILES for 5-[3-(1-benzyltriazol-4-yl)-2-fluoro-6-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one is O=C1CN(c2c(O)ccc(-c3cn(Cc4ccccc4)nn3)c2F)S(=O)(=O)N1.
What is the InChIKey of 5-[3-(1-benzyltriazol-4-yl)-2-fluoro-6-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one?
The InChIKey is QCVINFITJKXLAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14FN5O4S/c18-16-12(13-9-22(21-19-13)8-11-4-2-1-3-5-11)6-7-14(24)17(16)23-10-15(25)20-28(23,26)27/h1-7,9,24H,8,10H2,(H,20,25).
What are the key properties of 5-[3-(1-benzyltriazol-4-yl)-2-fluoro-6-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one?
5-[3-(1-benzyltriazol-4-yl)-2-fluoro-6-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one has a molecular weight of 403.40 g/mol, XLogP of 1.02, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(1-benzyltriazol-4-yl)-2-fluoro-6-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one is sourced from PubChem (CID 168900794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).