2-ethyl-1-N-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]butane-1,2-diamine

C12H17F3N6 — CID 106950640

IUPAC2-ethyl-1-N-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]butane-1,2-diamine
SMILESCCC(N)(CC)CNc1ccc2nnc(C(F)(F)F)n2n1
InChIInChI=1S/C12H17F3N6/c1-3-11(16,4-2)7-17-8-5-6-9-18-19-10(12(13,14)15)21(9)20-8/h5-6H,3-4,7,16H2,1-2H3,(H,17,20)
InChIKeyYXOLTJHHNICVJD-UHFFFAOYSA-N
MW302.30 g/mol
LogP2.07
Rot. Bonds5

About 2-ethyl-1-N-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]butane-1,2-diamine

2-ethyl-1-N-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]butane-1,2-diamine (PubChem CID 106950640) has the molecular formula C12H17F3N6 and a molecular weight of 302.30 g/mol. Its IUPAC name is 2-ethyl-1-N-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]butane-1,2-diamine.

Molecular Properties

Compound Name2-ethyl-1-N-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]butane-1,2-diamine
PubChem CID106950640
Molecular FormulaC12H17F3N6
Molecular Weight302.30 g/mol
Exact Mass302.15
IUPAC Name2-ethyl-1-N-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]butane-1,2-diamine
SMILESCCC(N)(CC)CNc1ccc2nnc(C(F)(F)F)n2n1
InChIInChI=1S/C12H17F3N6/c1-3-11(16,4-2)7-17-8-5-6-9-18-19-10(12(13,14)15)21(9)20-8/h5-6H,3-4,7,16H2,1-2H3,(H,17,20)
InChIKeyYXOLTJHHNICVJD-UHFFFAOYSA-N
XLogP2.07
TPSA81.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.30
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-1-N-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]butane-1,2-diamine?
The IUPAC name of 2-ethyl-1-N-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]butane-1,2-diamine (CID 106950640) is 2-ethyl-1-N-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]butane-1,2-diamine.
What is the SMILES notation for 2-ethyl-1-N-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]butane-1,2-diamine?
The canonical SMILES for 2-ethyl-1-N-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]butane-1,2-diamine is CCC(N)(CC)CNc1ccc2nnc(C(F)(F)F)n2n1.
What is the InChIKey of 2-ethyl-1-N-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]butane-1,2-diamine?
The InChIKey is YXOLTJHHNICVJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F3N6/c1-3-11(16,4-2)7-17-8-5-6-9-18-19-10(12(13,14)15)21(9)20-8/h5-6H,3-4,7,16H2,1-2H3,(H,17,20).
What are the key properties of 2-ethyl-1-N-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]butane-1,2-diamine?
2-ethyl-1-N-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]butane-1,2-diamine has a molecular weight of 302.30 g/mol, XLogP of 2.07, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-1-N-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]butane-1,2-diamine is sourced from PubChem (CID 106950640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).