3-[4-[(1-methyl-1,2,4-triazol-3-yl)methylcarbamoyl]pyridazin-1-ium-1-yl]propanoic acid;2,2,2-trifluoroacetic acid

C14H16F3N6O5+ — CID 163763229

IUPAC3-[4-[(1-methyl-1,2,4-triazol-3-yl)methylcarbamoyl]pyridazin-1-ium-1-yl]propanoic acid;2,2,2-trifluoroacetic acid
SMILESCn1cnc(CNC(=O)c2cc[n+](CCC(=O)O)nc2)n1.O=C(O)C(F)(F)F
InChIInChI=1S/C12H14N6O3.C2HF3O2/c1-17-8-14-10(16-17)7-13-12(21)9-2-4-18(15-6-9)5-3-11(19)20;3-2(4,5)1(6)7/h2,4,6,8H,3,5,7H2,1H3,(H-,13,19,20,21);(H,6,7)/p+1
InChIKeyNDLIDNLGWGSJIJ-UHFFFAOYSA-O
MW405.31 g/mol
LogP-0.46
Rot. Bonds6

About 3-[4-[(1-methyl-1,2,4-triazol-3-yl)methylcarbamoyl]pyridazin-1-ium-1-yl]propanoic acid;2,2,2-trifluoroacetic acid

3-[4-[(1-methyl-1,2,4-triazol-3-yl)methylcarbamoyl]pyridazin-1-ium-1-yl]propanoic acid;2,2,2-trifluoroacetic acid (PubChem CID 163763229) has the molecular formula C14H16F3N6O5+ and a molecular weight of 405.31 g/mol. Its IUPAC name is 3-[4-[(1-methyl-1,2,4-triazol-3-yl)methylcarbamoyl]pyridazin-1-ium-1-yl]propanoic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-[4-[(1-methyl-1,2,4-triazol-3-yl)methylcarbamoyl]pyridazin-1-ium-1-yl]propanoic acid;2,2,2-trifluoroacetic acid
PubChem CID163763229
Molecular FormulaC14H16F3N6O5+
Molecular Weight405.31 g/mol
Exact Mass405.11
IUPAC Name3-[4-[(1-methyl-1,2,4-triazol-3-yl)methylcarbamoyl]pyridazin-1-ium-1-yl]propanoic acid;2,2,2-trifluoroacetic acid
SMILESCn1cnc(CNC(=O)c2cc[n+](CCC(=O)O)nc2)n1.O=C(O)C(F)(F)F
InChIInChI=1S/C12H14N6O3.C2HF3O2/c1-17-8-14-10(16-17)7-13-12(21)9-2-4-18(15-6-9)5-3-11(19)20;3-2(4,5)1(6)7/h2,4,6,8H,3,5,7H2,1H3,(H-,13,19,20,21);(H,6,7)/p+1
InChIKeyNDLIDNLGWGSJIJ-UHFFFAOYSA-O
XLogP-0.46
TPSA151.18 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.31
LogP ≤ 5-0.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-[4-(ethylcarbamoyl)pyridazin-1-ium-1-yl]propanoic acid;2,2,2-trifluoroacetic acid
CID 163979623
3-[4-(2-pyrimidin-2-ylethylcarbamoyl)pyridazin-1-ium-1-yl]propanoic acid;2,2,2-trifluoroacetate
CID 163691130
3-[4-(3-oxobutylcarbamoyl)pyridazin-1-ium-1-yl]propanoic acid
CID 146616223
3-[4-(acetamidocarbamoyl)pyridazin-1-ium-1-yl]propanoic acid
CID 146615835
3-[4-[(4-cyanophenyl)methylcarbamoyl]pyridazin-1-ium-1-yl]propanoic acid
CID 162507773
3-[4-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]carbamoyl]pyridazin-1-ium-1-yl]propanoic acid;2,2,2-trifluoroacetate
CID 163685190
3-[4-(5-methyl-1,3,4-thiadiazol-2-yl)pyridazin-1-ium-1-yl]propanoic acid;2,2,2-trifluoroacetic acid
CID 160864555
3-[4-(2-methyl-5-oxopyridazin-4-yl)pyridazin-1-ium-1-yl]propanoic acid;methyl 2,2,2-trifluoroacetate
CID 154674568
2-[4-(ethylcarbamoyl)pyridazin-1-ium-1-yl]ethylphosphonic acid;2,2,2-trifluoroacetate
CID 163568837
3-[4-[methyl(phenyl)carbamoyl]pyridazin-1-ium-1-yl]propanoic acid bromide
CID 175160082
N-ethyl-1-[2-(trifluoromethylsulfonylamino)ethyl]pyridazin-1-ium-4-carboxamide
CID 146616537
1-tert-butyl-3-[(1-methyl-1,2,4-triazol-3-yl)methyl]urea
CID 103882156

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(1-methyl-1,2,4-triazol-3-yl)methylcarbamoyl]pyridazin-1-ium-1-yl]propanoic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-[4-[(1-methyl-1,2,4-triazol-3-yl)methylcarbamoyl]pyridazin-1-ium-1-yl]propanoic acid;2,2,2-trifluoroacetic acid (CID 163763229) is 3-[4-[(1-methyl-1,2,4-triazol-3-yl)methylcarbamoyl]pyridazin-1-ium-1-yl]propanoic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-[4-[(1-methyl-1,2,4-triazol-3-yl)methylcarbamoyl]pyridazin-1-ium-1-yl]propanoic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-[4-[(1-methyl-1,2,4-triazol-3-yl)methylcarbamoyl]pyridazin-1-ium-1-yl]propanoic acid;2,2,2-trifluoroacetic acid is Cn1cnc(CNC(=O)c2cc[n+](CCC(=O)O)nc2)n1.O=C(O)C(F)(F)F.
What is the InChIKey of 3-[4-[(1-methyl-1,2,4-triazol-3-yl)methylcarbamoyl]pyridazin-1-ium-1-yl]propanoic acid;2,2,2-trifluoroacetic acid?
The InChIKey is NDLIDNLGWGSJIJ-UHFFFAOYSA-O. The full InChI is InChI=1S/C12H14N6O3.C2HF3O2/c1-17-8-14-10(16-17)7-13-12(21)9-2-4-18(15-6-9)5-3-11(19)20;3-2(4,5)1(6)7/h2,4,6,8H,3,5,7H2,1H3,(H-,13,19,20,21);(H,6,7)/p+1.
What are the key properties of 3-[4-[(1-methyl-1,2,4-triazol-3-yl)methylcarbamoyl]pyridazin-1-ium-1-yl]propanoic acid;2,2,2-trifluoroacetic acid?
3-[4-[(1-methyl-1,2,4-triazol-3-yl)methylcarbamoyl]pyridazin-1-ium-1-yl]propanoic acid;2,2,2-trifluoroacetic acid has a molecular weight of 405.31 g/mol, XLogP of -0.46, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(1-methyl-1,2,4-triazol-3-yl)methylcarbamoyl]pyridazin-1-ium-1-yl]propanoic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 163763229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).