5-[3-(1H-imidazol-3-ium-3-yl)phenyl]-2H-tetrazole;2,2,2-trifluoroacetate

C12H9F3N6O2 — CID 160520919

IUPAC5-[3-(1H-imidazol-3-ium-3-yl)phenyl]-2H-tetrazole;2,2,2-trifluoroacetate
SMILESO=C([O-])C(F)(F)F.c1cc(-c2nn[nH]n2)cc(-[n+]2cc[nH]c2)c1
InChIInChI=1S/C10H8N6.C2HF3O2/c1-2-8(10-12-14-15-13-10)6-9(3-1)16-5-4-11-7-16;3-2(4,5)1(6)7/h1-7H,(H,12,13,14,15);(H,6,7)
InChIKeyQUGGLCRUAQWLQE-UHFFFAOYSA-N
MW326.24 g/mol
LogP-0.23
Rot. Bonds2

About 5-[3-(1H-imidazol-3-ium-3-yl)phenyl]-2H-tetrazole;2,2,2-trifluoroacetate

5-[3-(1H-imidazol-3-ium-3-yl)phenyl]-2H-tetrazole;2,2,2-trifluoroacetate (PubChem CID 160520919) has the molecular formula C12H9F3N6O2 and a molecular weight of 326.24 g/mol. Its IUPAC name is 5-[3-(1H-imidazol-3-ium-3-yl)phenyl]-2H-tetrazole;2,2,2-trifluoroacetate.

Molecular Properties

Compound Name5-[3-(1H-imidazol-3-ium-3-yl)phenyl]-2H-tetrazole;2,2,2-trifluoroacetate
PubChem CID160520919
Molecular FormulaC12H9F3N6O2
Molecular Weight326.24 g/mol
Exact Mass326.07
IUPAC Name5-[3-(1H-imidazol-3-ium-3-yl)phenyl]-2H-tetrazole;2,2,2-trifluoroacetate
SMILESO=C([O-])C(F)(F)F.c1cc(-c2nn[nH]n2)cc(-[n+]2cc[nH]c2)c1
InChIInChI=1S/C10H8N6.C2HF3O2/c1-2-8(10-12-14-15-13-10)6-9(3-1)16-5-4-11-7-16;3-2(4,5)1(6)7/h1-7H,(H,12,13,14,15);(H,6,7)
InChIKeyQUGGLCRUAQWLQE-UHFFFAOYSA-N
XLogP-0.23
TPSA114.26 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.24
LogP ≤ 5-0.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[3-(1H-imidazol-3-ium-3-yl)phenyl]-2H-tetrazole;2,2,2-trifluoroacetate?
The IUPAC name of 5-[3-(1H-imidazol-3-ium-3-yl)phenyl]-2H-tetrazole;2,2,2-trifluoroacetate (CID 160520919) is 5-[3-(1H-imidazol-3-ium-3-yl)phenyl]-2H-tetrazole;2,2,2-trifluoroacetate.
What is the SMILES notation for 5-[3-(1H-imidazol-3-ium-3-yl)phenyl]-2H-tetrazole;2,2,2-trifluoroacetate?
The canonical SMILES for 5-[3-(1H-imidazol-3-ium-3-yl)phenyl]-2H-tetrazole;2,2,2-trifluoroacetate is O=C([O-])C(F)(F)F.c1cc(-c2nn[nH]n2)cc(-[n+]2cc[nH]c2)c1.
What is the InChIKey of 5-[3-(1H-imidazol-3-ium-3-yl)phenyl]-2H-tetrazole;2,2,2-trifluoroacetate?
The InChIKey is QUGGLCRUAQWLQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8N6.C2HF3O2/c1-2-8(10-12-14-15-13-10)6-9(3-1)16-5-4-11-7-16;3-2(4,5)1(6)7/h1-7H,(H,12,13,14,15);(H,6,7).
What are the key properties of 5-[3-(1H-imidazol-3-ium-3-yl)phenyl]-2H-tetrazole;2,2,2-trifluoroacetate?
5-[3-(1H-imidazol-3-ium-3-yl)phenyl]-2H-tetrazole;2,2,2-trifluoroacetate has a molecular weight of 326.24 g/mol, XLogP of -0.23, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(1H-imidazol-3-ium-3-yl)phenyl]-2H-tetrazole;2,2,2-trifluoroacetate is sourced from PubChem (CID 160520919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).