N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine

C12H11F3N6O — CID 133271848

IUPACN-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
SMILESCc1nc(CNc2ccc3nnc(C(F)(F)F)n3n2)oc1C
InChIInChI=1S/C12H11F3N6O/c1-6-7(2)22-10(17-6)5-16-8-3-4-9-18-19-11(12(13,14)15)21(9)20-8/h3-4H,5H2,1-2H3,(H,16,20)
InChIKeyLHXIIMHLCAJJNQ-UHFFFAOYSA-N
MW312.26 g/mol
LogP2.36
Rot. Bonds3

About N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine

N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine (PubChem CID 133271848) has the molecular formula C12H11F3N6O and a molecular weight of 312.26 g/mol. Its IUPAC name is N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine.

Molecular Properties

Compound NameN-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
PubChem CID133271848
Molecular FormulaC12H11F3N6O
Molecular Weight312.26 g/mol
Exact Mass312.09
IUPAC NameN-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
SMILESCc1nc(CNc2ccc3nnc(C(F)(F)F)n3n2)oc1C
InChIInChI=1S/C12H11F3N6O/c1-6-7(2)22-10(17-6)5-16-8-3-4-9-18-19-11(12(13,14)15)21(9)20-8/h3-4H,5H2,1-2H3,(H,16,20)
InChIKeyLHXIIMHLCAJJNQ-UHFFFAOYSA-N
XLogP2.36
TPSA81.14 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.26
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine?
The IUPAC name of N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine (CID 133271848) is N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine.
What is the SMILES notation for N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine?
The canonical SMILES for N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine is Cc1nc(CNc2ccc3nnc(C(F)(F)F)n3n2)oc1C.
What is the InChIKey of N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine?
The InChIKey is LHXIIMHLCAJJNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F3N6O/c1-6-7(2)22-10(17-6)5-16-8-3-4-9-18-19-11(12(13,14)15)21(9)20-8/h3-4H,5H2,1-2H3,(H,16,20).
What are the key properties of N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine?
N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine has a molecular weight of 312.26 g/mol, XLogP of 2.36, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine is sourced from PubChem (CID 133271848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).