[4-[4-[2-[4-(1,1-dimethylpiperidin-1-ium-4-yl)triazol-1-yl]ethoxy]phenyl]-3,5-dioxo-1,2,4-triazolidin-1-yl] 2,2,2-trifluoroacetate

C21H25F3N7O5+ — CID 175101960

IUPAC[4-[4-[2-[4-(1,1-dimethylpiperidin-1-ium-4-yl)triazol-1-yl]ethoxy]phenyl]-3,5-dioxo-1,2,4-triazolidin-1-yl] 2,2,2-trifluoroacetate
SMILESC[N+]1(C)CCC(c2cn(CCOc3ccc(-n4c(=O)[nH]n(OC(=O)C(F)(F)F)c4=O)cc3)nn2)CC1
InChIInChI=1S/C21H24F3N7O5/c1-31(2)10-7-14(8-11-31)17-13-28(27-25-17)9-12-35-16-5-3-15(4-6-16)29-19(33)26-30(20(29)34)36-18(32)21(22,23)24/h3-6,13-14H,7-12H2,1-2H3/p+1
InChIKeyXFISOSMBANMZDP-UHFFFAOYSA-O
MW512.47 g/mol
LogP0.47
Rot. Bonds7

About [4-[4-[2-[4-(1,1-dimethylpiperidin-1-ium-4-yl)triazol-1-yl]ethoxy]phenyl]-3,5-dioxo-1,2,4-triazolidin-1-yl] 2,2,2-trifluoroacetate

[4-[4-[2-[4-(1,1-dimethylpiperidin-1-ium-4-yl)triazol-1-yl]ethoxy]phenyl]-3,5-dioxo-1,2,4-triazolidin-1-yl] 2,2,2-trifluoroacetate (PubChem CID 175101960) has the molecular formula C21H25F3N7O5+ and a molecular weight of 512.47 g/mol. Its IUPAC name is [4-[4-[2-[4-(1,1-dimethylpiperidin-1-ium-4-yl)triazol-1-yl]ethoxy]phenyl]-3,5-dioxo-1,2,4-triazolidin-1-yl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[4-[4-[2-[4-(1,1-dimethylpiperidin-1-ium-4-yl)triazol-1-yl]ethoxy]phenyl]-3,5-dioxo-1,2,4-triazolidin-1-yl] 2,2,2-trifluoroacetate
PubChem CID175101960
Molecular FormulaC21H25F3N7O5+
Molecular Weight512.47 g/mol
Exact Mass512.19
IUPAC Name[4-[4-[2-[4-(1,1-dimethylpiperidin-1-ium-4-yl)triazol-1-yl]ethoxy]phenyl]-3,5-dioxo-1,2,4-triazolidin-1-yl] 2,2,2-trifluoroacetate
SMILESC[N+]1(C)CCC(c2cn(CCOc3ccc(-n4c(=O)[nH]n(OC(=O)C(F)(F)F)c4=O)cc3)nn2)CC1
InChIInChI=1S/C21H24F3N7O5/c1-31(2)10-7-14(8-11-31)17-13-28(27-25-17)9-12-35-16-5-3-15(4-6-16)29-19(33)26-30(20(29)34)36-18(32)21(22,23)24/h3-6,13-14H,7-12H2,1-2H3/p+1
InChIKeyXFISOSMBANMZDP-UHFFFAOYSA-O
XLogP0.47
TPSA126.03 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.47
LogP ≤ 50.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-[4-[2-[4-(1,1-dimethylpiperidin-1-ium-4-yl)triazol-1-yl]ethoxy]phenyl]-3,5-dioxo-1,2,4-triazolidin-1-yl] 2,2,2-trifluoroacetate?
The IUPAC name of [4-[4-[2-[4-(1,1-dimethylpiperidin-1-ium-4-yl)triazol-1-yl]ethoxy]phenyl]-3,5-dioxo-1,2,4-triazolidin-1-yl] 2,2,2-trifluoroacetate (CID 175101960) is [4-[4-[2-[4-(1,1-dimethylpiperidin-1-ium-4-yl)triazol-1-yl]ethoxy]phenyl]-3,5-dioxo-1,2,4-triazolidin-1-yl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [4-[4-[2-[4-(1,1-dimethylpiperidin-1-ium-4-yl)triazol-1-yl]ethoxy]phenyl]-3,5-dioxo-1,2,4-triazolidin-1-yl] 2,2,2-trifluoroacetate?
The canonical SMILES for [4-[4-[2-[4-(1,1-dimethylpiperidin-1-ium-4-yl)triazol-1-yl]ethoxy]phenyl]-3,5-dioxo-1,2,4-triazolidin-1-yl] 2,2,2-trifluoroacetate is C[N+]1(C)CCC(c2cn(CCOc3ccc(-n4c(=O)[nH]n(OC(=O)C(F)(F)F)c4=O)cc3)nn2)CC1.
What is the InChIKey of [4-[4-[2-[4-(1,1-dimethylpiperidin-1-ium-4-yl)triazol-1-yl]ethoxy]phenyl]-3,5-dioxo-1,2,4-triazolidin-1-yl] 2,2,2-trifluoroacetate?
The InChIKey is XFISOSMBANMZDP-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H24F3N7O5/c1-31(2)10-7-14(8-11-31)17-13-28(27-25-17)9-12-35-16-5-3-15(4-6-16)29-19(33)26-30(20(29)34)36-18(32)21(22,23)24/h3-6,13-14H,7-12H2,1-2H3/p+1.
What are the key properties of [4-[4-[2-[4-(1,1-dimethylpiperidin-1-ium-4-yl)triazol-1-yl]ethoxy]phenyl]-3,5-dioxo-1,2,4-triazolidin-1-yl] 2,2,2-trifluoroacetate?
[4-[4-[2-[4-(1,1-dimethylpiperidin-1-ium-4-yl)triazol-1-yl]ethoxy]phenyl]-3,5-dioxo-1,2,4-triazolidin-1-yl] 2,2,2-trifluoroacetate has a molecular weight of 512.47 g/mol, XLogP of 0.47, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-[2-[4-(1,1-dimethylpiperidin-1-ium-4-yl)triazol-1-yl]ethoxy]phenyl]-3,5-dioxo-1,2,4-triazolidin-1-yl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 175101960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).