[3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]pyridazin-4-yl]methanamine

C11H12F3N7 — CID 80508237

IUPAC[3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]pyridazin-4-yl]methanamine
SMILESNCc1ccnnc1N1CCn2c(nnc2C(F)(F)F)C1
InChIInChI=1S/C11H12F3N7/c12-11(13,14)10-19-17-8-6-20(3-4-21(8)10)9-7(5-15)1-2-16-18-9/h1-2H,3-6,15H2
InChIKeyJUSMSXCWAIQJAE-UHFFFAOYSA-N
MW299.26 g/mol
LogP0.57
Rot. Bonds2

About [3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]pyridazin-4-yl]methanamine

[3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]pyridazin-4-yl]methanamine (PubChem CID 80508237) has the molecular formula C11H12F3N7 and a molecular weight of 299.26 g/mol. Its IUPAC name is [3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]pyridazin-4-yl]methanamine.

Molecular Properties

Compound Name[3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]pyridazin-4-yl]methanamine
PubChem CID80508237
Molecular FormulaC11H12F3N7
Molecular Weight299.26 g/mol
Exact Mass299.11
IUPAC Name[3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]pyridazin-4-yl]methanamine
SMILESNCc1ccnnc1N1CCn2c(nnc2C(F)(F)F)C1
InChIInChI=1S/C11H12F3N7/c12-11(13,14)10-19-17-8-6-20(3-4-21(8)10)9-7(5-15)1-2-16-18-9/h1-2H,3-6,15H2
InChIKeyJUSMSXCWAIQJAE-UHFFFAOYSA-N
XLogP0.57
TPSA85.75 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.26
LogP ≤ 50.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]pyridazin-4-yl]methanamine?
The IUPAC name of [3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]pyridazin-4-yl]methanamine (CID 80508237) is [3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]pyridazin-4-yl]methanamine.
What is the SMILES notation for [3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]pyridazin-4-yl]methanamine?
The canonical SMILES for [3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]pyridazin-4-yl]methanamine is NCc1ccnnc1N1CCn2c(nnc2C(F)(F)F)C1.
What is the InChIKey of [3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]pyridazin-4-yl]methanamine?
The InChIKey is JUSMSXCWAIQJAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F3N7/c12-11(13,14)10-19-17-8-6-20(3-4-21(8)10)9-7(5-15)1-2-16-18-9/h1-2H,3-6,15H2.
What are the key properties of [3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]pyridazin-4-yl]methanamine?
[3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]pyridazin-4-yl]methanamine has a molecular weight of 299.26 g/mol, XLogP of 0.57, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]pyridazin-4-yl]methanamine is sourced from PubChem (CID 80508237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).