4-[[4-[3-(2-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperazin-1-yl]methyl]-3,5-dimethyl-1,2-oxazole

C21H22FN7O — CID 49429611

IUPAC4-[[4-[3-(2-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperazin-1-yl]methyl]-3,5-dimethyl-1,2-oxazole
SMILESCc1noc(C)c1CN1CCN(c2ccc3nnc(-c4ccccc4F)n3n2)CC1
InChIInChI=1S/C21H22FN7O/c1-14-17(15(2)30-26-14)13-27-9-11-28(12-10-27)20-8-7-19-23-24-21(29(19)25-20)16-5-3-4-6-18(16)22/h3-8H,9-13H2,1-2H3
InChIKeyMNHLJZJGPMZFLH-UHFFFAOYSA-N
MW407.45 g/mol
LogP2.86
Rot. Bonds4

About 4-[[4-[3-(2-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperazin-1-yl]methyl]-3,5-dimethyl-1,2-oxazole

4-[[4-[3-(2-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperazin-1-yl]methyl]-3,5-dimethyl-1,2-oxazole (PubChem CID 49429611) has the molecular formula C21H22FN7O and a molecular weight of 407.45 g/mol. Its IUPAC name is 4-[[4-[3-(2-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperazin-1-yl]methyl]-3,5-dimethyl-1,2-oxazole.

Molecular Properties

Compound Name4-[[4-[3-(2-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperazin-1-yl]methyl]-3,5-dimethyl-1,2-oxazole
PubChem CID49429611
Molecular FormulaC21H22FN7O
Molecular Weight407.45 g/mol
Exact Mass407.19
IUPAC Name4-[[4-[3-(2-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperazin-1-yl]methyl]-3,5-dimethyl-1,2-oxazole
SMILESCc1noc(C)c1CN1CCN(c2ccc3nnc(-c4ccccc4F)n3n2)CC1
InChIInChI=1S/C21H22FN7O/c1-14-17(15(2)30-26-14)13-27-9-11-28(12-10-27)20-8-7-19-23-24-21(29(19)25-20)16-5-3-4-6-18(16)22/h3-8H,9-13H2,1-2H3
InChIKeyMNHLJZJGPMZFLH-UHFFFAOYSA-N
XLogP2.86
TPSA75.59 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.45
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-[3-(2-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperazin-1-yl]methyl]-3,5-dimethyl-1,2-oxazole?
The IUPAC name of 4-[[4-[3-(2-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperazin-1-yl]methyl]-3,5-dimethyl-1,2-oxazole (CID 49429611) is 4-[[4-[3-(2-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperazin-1-yl]methyl]-3,5-dimethyl-1,2-oxazole.
What is the SMILES notation for 4-[[4-[3-(2-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperazin-1-yl]methyl]-3,5-dimethyl-1,2-oxazole?
The canonical SMILES for 4-[[4-[3-(2-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperazin-1-yl]methyl]-3,5-dimethyl-1,2-oxazole is Cc1noc(C)c1CN1CCN(c2ccc3nnc(-c4ccccc4F)n3n2)CC1.
What is the InChIKey of 4-[[4-[3-(2-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperazin-1-yl]methyl]-3,5-dimethyl-1,2-oxazole?
The InChIKey is MNHLJZJGPMZFLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FN7O/c1-14-17(15(2)30-26-14)13-27-9-11-28(12-10-27)20-8-7-19-23-24-21(29(19)25-20)16-5-3-4-6-18(16)22/h3-8H,9-13H2,1-2H3.
What are the key properties of 4-[[4-[3-(2-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperazin-1-yl]methyl]-3,5-dimethyl-1,2-oxazole?
4-[[4-[3-(2-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperazin-1-yl]methyl]-3,5-dimethyl-1,2-oxazole has a molecular weight of 407.45 g/mol, XLogP of 2.86, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[3-(2-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperazin-1-yl]methyl]-3,5-dimethyl-1,2-oxazole is sourced from PubChem (CID 49429611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).