4-[[7,8-dimethyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]amino]butanoic acid

C12H14F3N5O2 — CID 122058687

IUPAC4-[[7,8-dimethyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]amino]butanoic acid
SMILESCc1c(NCCCC(=O)O)nn2c(C(F)(F)F)nnc2c1C
InChIInChI=1S/C12H14F3N5O2/c1-6-7(2)10-17-18-11(12(13,14)15)20(10)19-9(6)16-5-3-4-8(21)22/h3-5H2,1-2H3,(H,16,19)(H,21,22)
InChIKeyGONYESCQMJIPBV-UHFFFAOYSA-N
MW317.27 g/mol
LogP2.04
Rot. Bonds5

About 4-[[7,8-dimethyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]amino]butanoic acid

4-[[7,8-dimethyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]amino]butanoic acid (PubChem CID 122058687) has the molecular formula C12H14F3N5O2 and a molecular weight of 317.27 g/mol. Its IUPAC name is 4-[[7,8-dimethyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]amino]butanoic acid.

Molecular Properties

Compound Name4-[[7,8-dimethyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]amino]butanoic acid
PubChem CID122058687
Molecular FormulaC12H14F3N5O2
Molecular Weight317.27 g/mol
Exact Mass317.11
IUPAC Name4-[[7,8-dimethyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]amino]butanoic acid
SMILESCc1c(NCCCC(=O)O)nn2c(C(F)(F)F)nnc2c1C
InChIInChI=1S/C12H14F3N5O2/c1-6-7(2)10-17-18-11(12(13,14)15)20(10)19-9(6)16-5-3-4-8(21)22/h3-5H2,1-2H3,(H,16,19)(H,21,22)
InChIKeyGONYESCQMJIPBV-UHFFFAOYSA-N
XLogP2.04
TPSA92.41 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.27
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-[[7,8-dimethyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]amino]butanoic acid with MolForge

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Related Compounds

N-butyl-7,8-dimethyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
CID 133367648
N-carbamoyl-3-[[7,8-dimethyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]amino]propanamide
CID 133430002
N-[2-[[7,8-dimethyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]amino]ethyl]benzamide
CID 133367897
N-[3-[[7,8-dimethyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]amino]propyl]-3-methylfuran-2-carboxamide
CID 133388244
3-[3-[[7,8-dimethyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]amino]propyl]-1,4-dihydro-1,2,4-triazol-5-one
CID 137258041
methyl (2R)-3-[[7,8-dimethyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]amino]-2-methylpropanoate
CID 97157892
N-[(1,5-dimethylpyrazol-4-yl)methyl]-7,8-dimethyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
CID 133405643
N-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-7,8-dimethyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
CID 133428510
N-[(4-fluoro-3-methylphenyl)methyl]-7,8-dimethyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
CID 133367838
4-[(3-methyl-[1,2,4]triazolo[3,4-a]phthalazin-6-yl)amino]butanoic acid
CID 122058463
N-[(6-methoxy-3-pyridinyl)methyl]-7,8-dimethyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
CID 133367850
N-(1-ethylsulfonylpiperidin-4-yl)-7,8-dimethyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
CID 138994541

Frequently Asked Questions

What is the IUPAC name of 4-[[7,8-dimethyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]amino]butanoic acid?
The IUPAC name of 4-[[7,8-dimethyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]amino]butanoic acid (CID 122058687) is 4-[[7,8-dimethyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]amino]butanoic acid.
What is the SMILES notation for 4-[[7,8-dimethyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]amino]butanoic acid?
The canonical SMILES for 4-[[7,8-dimethyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]amino]butanoic acid is Cc1c(NCCCC(=O)O)nn2c(C(F)(F)F)nnc2c1C.
What is the InChIKey of 4-[[7,8-dimethyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]amino]butanoic acid?
The InChIKey is GONYESCQMJIPBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F3N5O2/c1-6-7(2)10-17-18-11(12(13,14)15)20(10)19-9(6)16-5-3-4-8(21)22/h3-5H2,1-2H3,(H,16,19)(H,21,22).
What are the key properties of 4-[[7,8-dimethyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]amino]butanoic acid?
4-[[7,8-dimethyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]amino]butanoic acid has a molecular weight of 317.27 g/mol, XLogP of 2.04, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[7,8-dimethyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]amino]butanoic acid is sourced from PubChem (CID 122058687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).