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

C16H21N7O — CID 86947178

IUPAC5-propan-2-yl-2-[[4-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperazin-1-yl]methyl]-1,3-oxazole
SMILESCC(C)c1cnc(CN2CCN(c3ccc4nncn4n3)CC2)o1
InChIInChI=1S/C16H21N7O/c1-12(2)13-9-17-16(24-13)10-21-5-7-22(8-6-21)15-4-3-14-19-18-11-23(14)20-15/h3-4,9,11-12H,5-8,10H2,1-2H3
InChIKeyNIEYUJCCMJMQAW-UHFFFAOYSA-N
MW327.39 g/mol
LogP1.56
Rot. Bonds4

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

5-propan-2-yl-2-[[4-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperazin-1-yl]methyl]-1,3-oxazole (PubChem CID 86947178) has the molecular formula C16H21N7O and a molecular weight of 327.39 g/mol. Its IUPAC name is 5-propan-2-yl-2-[[4-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperazin-1-yl]methyl]-1,3-oxazole.

Molecular Properties

Compound Name5-propan-2-yl-2-[[4-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperazin-1-yl]methyl]-1,3-oxazole
PubChem CID86947178
Molecular FormulaC16H21N7O
Molecular Weight327.39 g/mol
Exact Mass327.18
IUPAC Name5-propan-2-yl-2-[[4-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperazin-1-yl]methyl]-1,3-oxazole
SMILESCC(C)c1cnc(CN2CCN(c3ccc4nncn4n3)CC2)o1
InChIInChI=1S/C16H21N7O/c1-12(2)13-9-17-16(24-13)10-21-5-7-22(8-6-21)15-4-3-14-19-18-11-23(14)20-15/h3-4,9,11-12H,5-8,10H2,1-2H3
InChIKeyNIEYUJCCMJMQAW-UHFFFAOYSA-N
XLogP1.56
TPSA75.59 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.39
LogP ≤ 51.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-propan-2-yl-2-[[4-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperazin-1-yl]methyl]-1,3-oxazole?
The IUPAC name of 5-propan-2-yl-2-[[4-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperazin-1-yl]methyl]-1,3-oxazole (CID 86947178) is 5-propan-2-yl-2-[[4-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperazin-1-yl]methyl]-1,3-oxazole.
What is the SMILES notation for 5-propan-2-yl-2-[[4-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperazin-1-yl]methyl]-1,3-oxazole?
The canonical SMILES for 5-propan-2-yl-2-[[4-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperazin-1-yl]methyl]-1,3-oxazole is CC(C)c1cnc(CN2CCN(c3ccc4nncn4n3)CC2)o1.
What is the InChIKey of 5-propan-2-yl-2-[[4-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperazin-1-yl]methyl]-1,3-oxazole?
The InChIKey is NIEYUJCCMJMQAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N7O/c1-12(2)13-9-17-16(24-13)10-21-5-7-22(8-6-21)15-4-3-14-19-18-11-23(14)20-15/h3-4,9,11-12H,5-8,10H2,1-2H3.
What are the key properties of 5-propan-2-yl-2-[[4-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperazin-1-yl]methyl]-1,3-oxazole?
5-propan-2-yl-2-[[4-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperazin-1-yl]methyl]-1,3-oxazole has a molecular weight of 327.39 g/mol, XLogP of 1.56, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-propan-2-yl-2-[[4-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperazin-1-yl]methyl]-1,3-oxazole is sourced from PubChem (CID 86947178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).