3-[4-(1,2,4-benzotriazin-3-yl)pyridazin-1-ium-1-yl]propanoic acid;2,2,2-trifluoroacetate

C16H12F3N5O4 — CID 154673322

IUPAC3-[4-(1,2,4-benzotriazin-3-yl)pyridazin-1-ium-1-yl]propanoic acid;2,2,2-trifluoroacetate
SMILESO=C(O)CC[n+]1ccc(-c2nnc3ccccc3n2)cn1.O=C([O-])C(F)(F)F
InChIInChI=1S/C14H11N5O2.C2HF3O2/c20-13(21)6-8-19-7-5-10(9-15-19)14-16-11-3-1-2-4-12(11)17-18-14;3-2(4,5)1(6)7/h1-5,7,9H,6,8H2;(H,6,7)
InChIKeyZSEIKBYUCWSXPH-UHFFFAOYSA-N
MW395.30 g/mol
LogP0.15
Rot. Bonds4

About 3-[4-(1,2,4-benzotriazin-3-yl)pyridazin-1-ium-1-yl]propanoic acid;2,2,2-trifluoroacetate

3-[4-(1,2,4-benzotriazin-3-yl)pyridazin-1-ium-1-yl]propanoic acid;2,2,2-trifluoroacetate (PubChem CID 154673322) has the molecular formula C16H12F3N5O4 and a molecular weight of 395.30 g/mol. Its IUPAC name is 3-[4-(1,2,4-benzotriazin-3-yl)pyridazin-1-ium-1-yl]propanoic acid;2,2,2-trifluoroacetate.

Molecular Properties

Compound Name3-[4-(1,2,4-benzotriazin-3-yl)pyridazin-1-ium-1-yl]propanoic acid;2,2,2-trifluoroacetate
PubChem CID154673322
Molecular FormulaC16H12F3N5O4
Molecular Weight395.30 g/mol
Exact Mass395.08
IUPAC Name3-[4-(1,2,4-benzotriazin-3-yl)pyridazin-1-ium-1-yl]propanoic acid;2,2,2-trifluoroacetate
SMILESO=C(O)CC[n+]1ccc(-c2nnc3ccccc3n2)cn1.O=C([O-])C(F)(F)F
InChIInChI=1S/C14H11N5O2.C2HF3O2/c20-13(21)6-8-19-7-5-10(9-15-19)14-16-11-3-1-2-4-12(11)17-18-14;3-2(4,5)1(6)7/h1-5,7,9H,6,8H2;(H,6,7)
InChIKeyZSEIKBYUCWSXPH-UHFFFAOYSA-N
XLogP0.15
TPSA132.87 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.30
LogP ≤ 50.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 3-[4-(1,2,4-benzotriazin-3-yl)pyridazin-1-ium-1-yl]propanoic acid;2,2,2-trifluoroacetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[4-(1,2,4-benzotriazin-3-yl)pyridazin-1-ium-1-yl]propanoic acid;2,2,2-trifluoroacetate?
The IUPAC name of 3-[4-(1,2,4-benzotriazin-3-yl)pyridazin-1-ium-1-yl]propanoic acid;2,2,2-trifluoroacetate (CID 154673322) is 3-[4-(1,2,4-benzotriazin-3-yl)pyridazin-1-ium-1-yl]propanoic acid;2,2,2-trifluoroacetate.
What is the SMILES notation for 3-[4-(1,2,4-benzotriazin-3-yl)pyridazin-1-ium-1-yl]propanoic acid;2,2,2-trifluoroacetate?
The canonical SMILES for 3-[4-(1,2,4-benzotriazin-3-yl)pyridazin-1-ium-1-yl]propanoic acid;2,2,2-trifluoroacetate is O=C(O)CC[n+]1ccc(-c2nnc3ccccc3n2)cn1.O=C([O-])C(F)(F)F.
What is the InChIKey of 3-[4-(1,2,4-benzotriazin-3-yl)pyridazin-1-ium-1-yl]propanoic acid;2,2,2-trifluoroacetate?
The InChIKey is ZSEIKBYUCWSXPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11N5O2.C2HF3O2/c20-13(21)6-8-19-7-5-10(9-15-19)14-16-11-3-1-2-4-12(11)17-18-14;3-2(4,5)1(6)7/h1-5,7,9H,6,8H2;(H,6,7).
What are the key properties of 3-[4-(1,2,4-benzotriazin-3-yl)pyridazin-1-ium-1-yl]propanoic acid;2,2,2-trifluoroacetate?
3-[4-(1,2,4-benzotriazin-3-yl)pyridazin-1-ium-1-yl]propanoic acid;2,2,2-trifluoroacetate has a molecular weight of 395.30 g/mol, XLogP of 0.15, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(1,2,4-benzotriazin-3-yl)pyridazin-1-ium-1-yl]propanoic acid;2,2,2-trifluoroacetate is sourced from PubChem (CID 154673322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).