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

C13H15F3N8O — CID 137258041

IUPAC3-[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
SMILESCc1c(NCCCc2n[nH]c(=O)[nH]2)nn2c(C(F)(F)F)nnc2c1C
InChIInChI=1S/C13H15F3N8O/c1-6-7(2)10-20-21-11(13(14,15)16)24(10)23-9(6)17-5-3-4-8-18-12(25)22-19-8/h3-5H2,1-2H3,(H,17,23)(H2,18,19,22,25)
InChIKeyYNXKYDONMJNWGO-UHFFFAOYSA-N
MW356.31 g/mol
LogP1.22
Rot. Bonds5

About 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

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 (PubChem CID 137258041) has the molecular formula C13H15F3N8O and a molecular weight of 356.31 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[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
PubChem CID137258041
Molecular FormulaC13H15F3N8O
Molecular Weight356.31 g/mol
Exact Mass356.13
IUPAC Name3-[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
SMILESCc1c(NCCCc2n[nH]c(=O)[nH]2)nn2c(C(F)(F)F)nnc2c1C
InChIInChI=1S/C13H15F3N8O/c1-6-7(2)10-20-21-11(13(14,15)16)24(10)23-9(6)17-5-3-4-8-18-12(25)22-19-8/h3-5H2,1-2H3,(H,17,23)(H2,18,19,22,25)
InChIKeyYNXKYDONMJNWGO-UHFFFAOYSA-N
XLogP1.22
TPSA116.65 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.31
LogP ≤ 51.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 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 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
4-[[7,8-dimethyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]amino]butanoic acid
CID 122058687
N-[2-[[7,8-dimethyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]amino]ethyl]-2,2-dimethylpropanamide
CID 133388279
N-carbamoyl-3-[[7,8-dimethyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]amino]propanamide
CID 133430002
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
N-[2-[[7,8-dimethyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]amino]ethyl]benzamide
CID 133367897
3-[3-[(3-tert-butyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)amino]propyl]-1,4-dihydro-1,2,4-triazol-5-one
CID 137267431
N-[2-(1,3-benzodioxol-5-yl)ethyl]-7,8-dimethyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
CID 133367782
N-[(4-fluoro-3-methylphenyl)methyl]-7,8-dimethyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
CID 133367838
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-[(6-methoxy-3-pyridinyl)methyl]-7,8-dimethyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
CID 133367850
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1c(NCCCc2n[nH]c(=O)[nH]2)nn2c(C(F)(F)F)nnc2c1C.
What is the InChIKey of 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?
The InChIKey is YNXKYDONMJNWGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F3N8O/c1-6-7(2)10-20-21-11(13(14,15)16)24(10)23-9(6)17-5-3-4-8-18-12(25)22-19-8/h3-5H2,1-2H3,(H,17,23)(H2,18,19,22,25).
What are the key properties of 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?
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 has a molecular weight of 356.31 g/mol, XLogP of 1.22, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 137258041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).