3-(4-fluorophenyl)-N-[3-(1,2,4-triazol-4-yl)propyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine

C16H15FN8 — CID 167974477

IUPAC3-(4-fluorophenyl)-N-[3-(1,2,4-triazol-4-yl)propyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
SMILESFc1ccc(-c2nnc3ccc(NCCCn4cnnc4)nn23)cc1
InChIInChI=1S/C16H15FN8/c17-13-4-2-12(3-5-13)16-22-21-15-7-6-14(23-25(15)16)18-8-1-9-24-10-19-20-11-24/h2-7,10-11H,1,8-9H2,(H,18,23)
InChIKeyPUNCYKIMJYPTNK-UHFFFAOYSA-N
MW338.35 g/mol
LogP2.02
Rot. Bonds6

About 3-(4-fluorophenyl)-N-[3-(1,2,4-triazol-4-yl)propyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine

3-(4-fluorophenyl)-N-[3-(1,2,4-triazol-4-yl)propyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine (PubChem CID 167974477) has the molecular formula C16H15FN8 and a molecular weight of 338.35 g/mol. Its IUPAC name is 3-(4-fluorophenyl)-N-[3-(1,2,4-triazol-4-yl)propyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine.

Molecular Properties

Compound Name3-(4-fluorophenyl)-N-[3-(1,2,4-triazol-4-yl)propyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
PubChem CID167974477
Molecular FormulaC16H15FN8
Molecular Weight338.35 g/mol
Exact Mass338.14
IUPAC Name3-(4-fluorophenyl)-N-[3-(1,2,4-triazol-4-yl)propyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
SMILESFc1ccc(-c2nnc3ccc(NCCCn4cnnc4)nn23)cc1
InChIInChI=1S/C16H15FN8/c17-13-4-2-12(3-5-13)16-22-21-15-7-6-14(23-25(15)16)18-8-1-9-24-10-19-20-11-24/h2-7,10-11H,1,8-9H2,(H,18,23)
InChIKeyPUNCYKIMJYPTNK-UHFFFAOYSA-N
XLogP2.02
TPSA85.82 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.35
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(4-fluorophenyl)-N-[3-(1,2,4-triazol-4-yl)propyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine?
The IUPAC name of 3-(4-fluorophenyl)-N-[3-(1,2,4-triazol-4-yl)propyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine (CID 167974477) is 3-(4-fluorophenyl)-N-[3-(1,2,4-triazol-4-yl)propyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine.
What is the SMILES notation for 3-(4-fluorophenyl)-N-[3-(1,2,4-triazol-4-yl)propyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine?
The canonical SMILES for 3-(4-fluorophenyl)-N-[3-(1,2,4-triazol-4-yl)propyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine is Fc1ccc(-c2nnc3ccc(NCCCn4cnnc4)nn23)cc1.
What is the InChIKey of 3-(4-fluorophenyl)-N-[3-(1,2,4-triazol-4-yl)propyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine?
The InChIKey is PUNCYKIMJYPTNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15FN8/c17-13-4-2-12(3-5-13)16-22-21-15-7-6-14(23-25(15)16)18-8-1-9-24-10-19-20-11-24/h2-7,10-11H,1,8-9H2,(H,18,23).
What are the key properties of 3-(4-fluorophenyl)-N-[3-(1,2,4-triazol-4-yl)propyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine?
3-(4-fluorophenyl)-N-[3-(1,2,4-triazol-4-yl)propyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine has a molecular weight of 338.35 g/mol, XLogP of 2.02, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorophenyl)-N-[3-(1,2,4-triazol-4-yl)propyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine is sourced from PubChem (CID 167974477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).