6-[4-(2-ethoxy-5-fluoro-4-pyridinyl)piperazin-1-yl]-[1,2,4]triazolo[4,3-b]pyridazine

C16H18FN7O — CID 138033460

IUPAC6-[4-(2-ethoxy-5-fluoro-4-pyridinyl)piperazin-1-yl]-[1,2,4]triazolo[4,3-b]pyridazine
SMILESCCOc1cc(N2CCN(c3ccc4nncn4n3)CC2)c(F)cn1
InChIInChI=1S/C16H18FN7O/c1-2-25-16-9-13(12(17)10-18-16)22-5-7-23(8-6-22)15-4-3-14-20-19-11-24(14)21-15/h3-4,9-11H,2,5-8H2,1H3
InChIKeyGGVMUNQIHWLFKZ-UHFFFAOYSA-N
MW343.37 g/mol
LogP1.38
Rot. Bonds4

About 6-[4-(2-ethoxy-5-fluoro-4-pyridinyl)piperazin-1-yl]-[1,2,4]triazolo[4,3-b]pyridazine

6-[4-(2-ethoxy-5-fluoro-4-pyridinyl)piperazin-1-yl]-[1,2,4]triazolo[4,3-b]pyridazine (PubChem CID 138033460) has the molecular formula C16H18FN7O and a molecular weight of 343.37 g/mol. Its IUPAC name is 6-[4-(2-ethoxy-5-fluoro-4-pyridinyl)piperazin-1-yl]-[1,2,4]triazolo[4,3-b]pyridazine.

Molecular Properties

Compound Name6-[4-(2-ethoxy-5-fluoro-4-pyridinyl)piperazin-1-yl]-[1,2,4]triazolo[4,3-b]pyridazine
PubChem CID138033460
Molecular FormulaC16H18FN7O
Molecular Weight343.37 g/mol
Exact Mass343.16
IUPAC Name6-[4-(2-ethoxy-5-fluoro-4-pyridinyl)piperazin-1-yl]-[1,2,4]triazolo[4,3-b]pyridazine
SMILESCCOc1cc(N2CCN(c3ccc4nncn4n3)CC2)c(F)cn1
InChIInChI=1S/C16H18FN7O/c1-2-25-16-9-13(12(17)10-18-16)22-5-7-23(8-6-22)15-4-3-14-20-19-11-24(14)21-15/h3-4,9-11H,2,5-8H2,1H3
InChIKeyGGVMUNQIHWLFKZ-UHFFFAOYSA-N
XLogP1.38
TPSA71.68 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.37
LogP ≤ 51.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 6-[4-(2-ethoxy-5-fluoro-4-pyridinyl)piperazin-1-yl]-[1,2,4]triazolo[4,3-b]pyridazine?
The IUPAC name of 6-[4-(2-ethoxy-5-fluoro-4-pyridinyl)piperazin-1-yl]-[1,2,4]triazolo[4,3-b]pyridazine (CID 138033460) is 6-[4-(2-ethoxy-5-fluoro-4-pyridinyl)piperazin-1-yl]-[1,2,4]triazolo[4,3-b]pyridazine.
What is the SMILES notation for 6-[4-(2-ethoxy-5-fluoro-4-pyridinyl)piperazin-1-yl]-[1,2,4]triazolo[4,3-b]pyridazine?
The canonical SMILES for 6-[4-(2-ethoxy-5-fluoro-4-pyridinyl)piperazin-1-yl]-[1,2,4]triazolo[4,3-b]pyridazine is CCOc1cc(N2CCN(c3ccc4nncn4n3)CC2)c(F)cn1.
What is the InChIKey of 6-[4-(2-ethoxy-5-fluoro-4-pyridinyl)piperazin-1-yl]-[1,2,4]triazolo[4,3-b]pyridazine?
The InChIKey is GGVMUNQIHWLFKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18FN7O/c1-2-25-16-9-13(12(17)10-18-16)22-5-7-23(8-6-22)15-4-3-14-20-19-11-24(14)21-15/h3-4,9-11H,2,5-8H2,1H3.
What are the key properties of 6-[4-(2-ethoxy-5-fluoro-4-pyridinyl)piperazin-1-yl]-[1,2,4]triazolo[4,3-b]pyridazine?
6-[4-(2-ethoxy-5-fluoro-4-pyridinyl)piperazin-1-yl]-[1,2,4]triazolo[4,3-b]pyridazine has a molecular weight of 343.37 g/mol, XLogP of 1.38, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(2-ethoxy-5-fluoro-4-pyridinyl)piperazin-1-yl]-[1,2,4]triazolo[4,3-b]pyridazine is sourced from PubChem (CID 138033460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).