1-(5H-imidazo[4,5-c]pyridazin-6-yl)propane-1,3-diamine;2,2,2-trifluoroacetic acid

C10H13F3N6O2 — CID 22324416

IUPAC1-(5H-imidazo[4,5-c]pyridazin-6-yl)propane-1,3-diamine;2,2,2-trifluoroacetic acid
SMILESNCCC(N)c1nc2nnccc2[nH]1.O=C(O)C(F)(F)F
InChIInChI=1S/C8H12N6.C2HF3O2/c9-3-1-5(10)7-12-6-2-4-11-14-8(6)13-7;3-2(4,5)1(6)7/h2,4-5H,1,3,9-10H2,(H,12,13,14);(H,6,7)
InChIKeyQPSHDKHFSBMKQQ-UHFFFAOYSA-N
MW306.25 g/mol
LogP0.33
Rot. Bonds3

About 1-(5H-imidazo[4,5-c]pyridazin-6-yl)propane-1,3-diamine;2,2,2-trifluoroacetic acid

1-(5H-imidazo[4,5-c]pyridazin-6-yl)propane-1,3-diamine;2,2,2-trifluoroacetic acid (PubChem CID 22324416) has the molecular formula C10H13F3N6O2 and a molecular weight of 306.25 g/mol. Its IUPAC name is 1-(5H-imidazo[4,5-c]pyridazin-6-yl)propane-1,3-diamine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-(5H-imidazo[4,5-c]pyridazin-6-yl)propane-1,3-diamine;2,2,2-trifluoroacetic acid
PubChem CID22324416
Molecular FormulaC10H13F3N6O2
Molecular Weight306.25 g/mol
Exact Mass306.11
IUPAC Name1-(5H-imidazo[4,5-c]pyridazin-6-yl)propane-1,3-diamine;2,2,2-trifluoroacetic acid
SMILESNCCC(N)c1nc2nnccc2[nH]1.O=C(O)C(F)(F)F
InChIInChI=1S/C8H12N6.C2HF3O2/c9-3-1-5(10)7-12-6-2-4-11-14-8(6)13-7;3-2(4,5)1(6)7/h2,4-5H,1,3,9-10H2,(H,12,13,14);(H,6,7)
InChIKeyQPSHDKHFSBMKQQ-UHFFFAOYSA-N
XLogP0.33
TPSA143.80 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.25
LogP ≤ 50.33
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(5H-imidazo[4,5-c]pyridazin-6-yl)propane-1,3-diamine;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-(5H-imidazo[4,5-c]pyridazin-6-yl)propane-1,3-diamine;2,2,2-trifluoroacetic acid (CID 22324416) is 1-(5H-imidazo[4,5-c]pyridazin-6-yl)propane-1,3-diamine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-(5H-imidazo[4,5-c]pyridazin-6-yl)propane-1,3-diamine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-(5H-imidazo[4,5-c]pyridazin-6-yl)propane-1,3-diamine;2,2,2-trifluoroacetic acid is NCCC(N)c1nc2nnccc2[nH]1.O=C(O)C(F)(F)F.
What is the InChIKey of 1-(5H-imidazo[4,5-c]pyridazin-6-yl)propane-1,3-diamine;2,2,2-trifluoroacetic acid?
The InChIKey is QPSHDKHFSBMKQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N6.C2HF3O2/c9-3-1-5(10)7-12-6-2-4-11-14-8(6)13-7;3-2(4,5)1(6)7/h2,4-5H,1,3,9-10H2,(H,12,13,14);(H,6,7).
What are the key properties of 1-(5H-imidazo[4,5-c]pyridazin-6-yl)propane-1,3-diamine;2,2,2-trifluoroacetic acid?
1-(5H-imidazo[4,5-c]pyridazin-6-yl)propane-1,3-diamine;2,2,2-trifluoroacetic acid has a molecular weight of 306.25 g/mol, XLogP of 0.33, 3 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5H-imidazo[4,5-c]pyridazin-6-yl)propane-1,3-diamine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 22324416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).