N-(3,4-dihydro-2H-chromen-4-yl)-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine

C15H12F3N5O — CID 16605590

IUPACN-(3,4-dihydro-2H-chromen-4-yl)-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
SMILESFC(F)(F)c1nnc2ccc(NC3CCOc4ccccc43)nn12
InChIInChI=1S/C15H12F3N5O/c16-15(17,18)14-21-20-13-6-5-12(22-23(13)14)19-10-7-8-24-11-4-2-1-3-9(10)11/h1-6,10H,7-8H2,(H,19,22)
InChIKeyXMBNNNGUTWUTQO-UHFFFAOYSA-N
MW335.29 g/mol
LogP3.08
Rot. Bonds2

About N-(3,4-dihydro-2H-chromen-4-yl)-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine

N-(3,4-dihydro-2H-chromen-4-yl)-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine (PubChem CID 16605590) has the molecular formula C15H12F3N5O and a molecular weight of 335.29 g/mol. Its IUPAC name is N-(3,4-dihydro-2H-chromen-4-yl)-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine.

Molecular Properties

Compound NameN-(3,4-dihydro-2H-chromen-4-yl)-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
PubChem CID16605590
Molecular FormulaC15H12F3N5O
Molecular Weight335.29 g/mol
Exact Mass335.10
IUPAC NameN-(3,4-dihydro-2H-chromen-4-yl)-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
SMILESFC(F)(F)c1nnc2ccc(NC3CCOc4ccccc43)nn12
InChIInChI=1S/C15H12F3N5O/c16-15(17,18)14-21-20-13-6-5-12(22-23(13)14)19-10-7-8-24-11-4-2-1-3-9(10)11/h1-6,10H,7-8H2,(H,19,22)
InChIKeyXMBNNNGUTWUTQO-UHFFFAOYSA-N
XLogP3.08
TPSA64.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.29
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(3,4-dihydro-2H-chromen-4-yl)-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine?
The IUPAC name of N-(3,4-dihydro-2H-chromen-4-yl)-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine (CID 16605590) is N-(3,4-dihydro-2H-chromen-4-yl)-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine.
What is the SMILES notation for N-(3,4-dihydro-2H-chromen-4-yl)-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine?
The canonical SMILES for N-(3,4-dihydro-2H-chromen-4-yl)-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine is FC(F)(F)c1nnc2ccc(NC3CCOc4ccccc43)nn12.
What is the InChIKey of N-(3,4-dihydro-2H-chromen-4-yl)-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine?
The InChIKey is XMBNNNGUTWUTQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12F3N5O/c16-15(17,18)14-21-20-13-6-5-12(22-23(13)14)19-10-7-8-24-11-4-2-1-3-9(10)11/h1-6,10H,7-8H2,(H,19,22).
What are the key properties of N-(3,4-dihydro-2H-chromen-4-yl)-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine?
N-(3,4-dihydro-2H-chromen-4-yl)-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine has a molecular weight of 335.29 g/mol, XLogP of 3.08, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dihydro-2H-chromen-4-yl)-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine is sourced from PubChem (CID 16605590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).