3-(1,1,2,2,3,3,3-heptafluoropropyl)-N-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-amine

C9H6F7N5 — CID 3124959

IUPAC3-(1,1,2,2,3,3,3-heptafluoropropyl)-N-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
SMILESCNc1ccc2nnc(C(F)(F)C(F)(F)C(F)(F)F)n2n1
InChIInChI=1S/C9H6F7N5/c1-17-4-2-3-5-18-19-6(21(5)20-4)7(10,11)8(12,13)9(14,15)16/h2-3H,1H3,(H,17,20)
InChIKeyGCBFSCSGHCLRLQ-UHFFFAOYSA-N
MW317.17 g/mol
LogP2.46
Rot. Bonds3

About 3-(1,1,2,2,3,3,3-heptafluoropropyl)-N-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-amine

3-(1,1,2,2,3,3,3-heptafluoropropyl)-N-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-amine (PubChem CID 3124959) has the molecular formula C9H6F7N5 and a molecular weight of 317.17 g/mol. Its IUPAC name is 3-(1,1,2,2,3,3,3-heptafluoropropyl)-N-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-amine.

Molecular Properties

Compound Name3-(1,1,2,2,3,3,3-heptafluoropropyl)-N-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
PubChem CID3124959
Molecular FormulaC9H6F7N5
Molecular Weight317.17 g/mol
Exact Mass317.05
IUPAC Name3-(1,1,2,2,3,3,3-heptafluoropropyl)-N-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
SMILESCNc1ccc2nnc(C(F)(F)C(F)(F)C(F)(F)F)n2n1
InChIInChI=1S/C9H6F7N5/c1-17-4-2-3-5-18-19-6(21(5)20-4)7(10,11)8(12,13)9(14,15)16/h2-3H,1H3,(H,17,20)
InChIKeyGCBFSCSGHCLRLQ-UHFFFAOYSA-N
XLogP2.46
TPSA55.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.17
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(1,1,2,2,3,3,3-heptafluoropropyl)-N-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-amine?
The IUPAC name of 3-(1,1,2,2,3,3,3-heptafluoropropyl)-N-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-amine (CID 3124959) is 3-(1,1,2,2,3,3,3-heptafluoropropyl)-N-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-amine.
What is the SMILES notation for 3-(1,1,2,2,3,3,3-heptafluoropropyl)-N-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-amine?
The canonical SMILES for 3-(1,1,2,2,3,3,3-heptafluoropropyl)-N-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-amine is CNc1ccc2nnc(C(F)(F)C(F)(F)C(F)(F)F)n2n1.
What is the InChIKey of 3-(1,1,2,2,3,3,3-heptafluoropropyl)-N-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-amine?
The InChIKey is GCBFSCSGHCLRLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6F7N5/c1-17-4-2-3-5-18-19-6(21(5)20-4)7(10,11)8(12,13)9(14,15)16/h2-3H,1H3,(H,17,20).
What are the key properties of 3-(1,1,2,2,3,3,3-heptafluoropropyl)-N-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-amine?
3-(1,1,2,2,3,3,3-heptafluoropropyl)-N-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-amine has a molecular weight of 317.17 g/mol, XLogP of 2.46, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,1,2,2,3,3,3-heptafluoropropyl)-N-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-amine is sourced from PubChem (CID 3124959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).