1-[3-(1H-imidazol-2-yl)azetidin-1-yl]-3-phenyl-3-(triazol-1-yl)propan-1-one;2,2,2-trifluoroacetic acid

C19H19F3N6O3 — CID 166303393

IUPAC1-[3-(1H-imidazol-2-yl)azetidin-1-yl]-3-phenyl-3-(triazol-1-yl)propan-1-one;2,2,2-trifluoroacetic acid
SMILESO=C(CC(c1ccccc1)n1ccnn1)N1CC(c2ncc[nH]2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H18N6O.C2HF3O2/c24-16(22-11-14(12-22)17-18-6-7-19-17)10-15(23-9-8-20-21-23)13-4-2-1-3-5-13;3-2(4,5)1(6)7/h1-9,14-15H,10-12H2,(H,18,19);(H,6,7)
InChIKeyNUIKTAQCJSLIKZ-UHFFFAOYSA-N
MW436.39 g/mol
LogP2.24
Rot. Bonds5

About 1-[3-(1H-imidazol-2-yl)azetidin-1-yl]-3-phenyl-3-(triazol-1-yl)propan-1-one;2,2,2-trifluoroacetic acid

1-[3-(1H-imidazol-2-yl)azetidin-1-yl]-3-phenyl-3-(triazol-1-yl)propan-1-one;2,2,2-trifluoroacetic acid (PubChem CID 166303393) has the molecular formula C19H19F3N6O3 and a molecular weight of 436.39 g/mol. Its IUPAC name is 1-[3-(1H-imidazol-2-yl)azetidin-1-yl]-3-phenyl-3-(triazol-1-yl)propan-1-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-[3-(1H-imidazol-2-yl)azetidin-1-yl]-3-phenyl-3-(triazol-1-yl)propan-1-one;2,2,2-trifluoroacetic acid
PubChem CID166303393
Molecular FormulaC19H19F3N6O3
Molecular Weight436.39 g/mol
Exact Mass436.15
IUPAC Name1-[3-(1H-imidazol-2-yl)azetidin-1-yl]-3-phenyl-3-(triazol-1-yl)propan-1-one;2,2,2-trifluoroacetic acid
SMILESO=C(CC(c1ccccc1)n1ccnn1)N1CC(c2ncc[nH]2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H18N6O.C2HF3O2/c24-16(22-11-14(12-22)17-18-6-7-19-17)10-15(23-9-8-20-21-23)13-4-2-1-3-5-13;3-2(4,5)1(6)7/h1-9,14-15H,10-12H2,(H,18,19);(H,6,7)
InChIKeyNUIKTAQCJSLIKZ-UHFFFAOYSA-N
XLogP2.24
TPSA117.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.39
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(1H-imidazol-2-yl)azetidin-1-yl]-3-phenyl-3-(triazol-1-yl)propan-1-one;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-[3-(1H-imidazol-2-yl)azetidin-1-yl]-3-phenyl-3-(triazol-1-yl)propan-1-one;2,2,2-trifluoroacetic acid (CID 166303393) is 1-[3-(1H-imidazol-2-yl)azetidin-1-yl]-3-phenyl-3-(triazol-1-yl)propan-1-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-[3-(1H-imidazol-2-yl)azetidin-1-yl]-3-phenyl-3-(triazol-1-yl)propan-1-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-[3-(1H-imidazol-2-yl)azetidin-1-yl]-3-phenyl-3-(triazol-1-yl)propan-1-one;2,2,2-trifluoroacetic acid is O=C(CC(c1ccccc1)n1ccnn1)N1CC(c2ncc[nH]2)C1.O=C(O)C(F)(F)F.
What is the InChIKey of 1-[3-(1H-imidazol-2-yl)azetidin-1-yl]-3-phenyl-3-(triazol-1-yl)propan-1-one;2,2,2-trifluoroacetic acid?
The InChIKey is NUIKTAQCJSLIKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N6O.C2HF3O2/c24-16(22-11-14(12-22)17-18-6-7-19-17)10-15(23-9-8-20-21-23)13-4-2-1-3-5-13;3-2(4,5)1(6)7/h1-9,14-15H,10-12H2,(H,18,19);(H,6,7).
What are the key properties of 1-[3-(1H-imidazol-2-yl)azetidin-1-yl]-3-phenyl-3-(triazol-1-yl)propan-1-one;2,2,2-trifluoroacetic acid?
1-[3-(1H-imidazol-2-yl)azetidin-1-yl]-3-phenyl-3-(triazol-1-yl)propan-1-one;2,2,2-trifluoroacetic acid has a molecular weight of 436.39 g/mol, XLogP of 2.24, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(1H-imidazol-2-yl)azetidin-1-yl]-3-phenyl-3-(triazol-1-yl)propan-1-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 166303393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).