6-[(1-amino-3,3-dimethylbutan-2-yl)amino]-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one

C11H18N6O — CID 114208142

IUPAC6-[(1-amino-3,3-dimethylbutan-2-yl)amino]-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one
SMILESCC(C)(C)C(CN)Nc1ccc2n[nH]c(=O)n2n1
InChIInChI=1S/C11H18N6O/c1-11(2,3)7(6-12)13-8-4-5-9-14-15-10(18)17(9)16-8/h4-5,7H,6,12H2,1-3H3,(H,13,16)(H,15,18)
InChIKeyCJSYAMXCEGWSPU-UHFFFAOYSA-N
MW250.31 g/mol
LogP0.20
Rot. Bonds3

About 6-[(1-amino-3,3-dimethylbutan-2-yl)amino]-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one

6-[(1-amino-3,3-dimethylbutan-2-yl)amino]-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one (PubChem CID 114208142) has the molecular formula C11H18N6O and a molecular weight of 250.31 g/mol. Its IUPAC name is 6-[(1-amino-3,3-dimethylbutan-2-yl)amino]-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one.

Molecular Properties

Compound Name6-[(1-amino-3,3-dimethylbutan-2-yl)amino]-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one
PubChem CID114208142
Molecular FormulaC11H18N6O
Molecular Weight250.31 g/mol
Exact Mass250.15
IUPAC Name6-[(1-amino-3,3-dimethylbutan-2-yl)amino]-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one
SMILESCC(C)(C)C(CN)Nc1ccc2n[nH]c(=O)n2n1
InChIInChI=1S/C11H18N6O/c1-11(2,3)7(6-12)13-8-4-5-9-14-15-10(18)17(9)16-8/h4-5,7H,6,12H2,1-3H3,(H,13,16)(H,15,18)
InChIKeyCJSYAMXCEGWSPU-UHFFFAOYSA-N
XLogP0.20
TPSA101.10 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.31
LogP ≤ 50.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-[(1-amino-3,3-dimethylbutan-2-yl)amino]-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one?
The IUPAC name of 6-[(1-amino-3,3-dimethylbutan-2-yl)amino]-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one (CID 114208142) is 6-[(1-amino-3,3-dimethylbutan-2-yl)amino]-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one.
What is the SMILES notation for 6-[(1-amino-3,3-dimethylbutan-2-yl)amino]-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one?
The canonical SMILES for 6-[(1-amino-3,3-dimethylbutan-2-yl)amino]-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one is CC(C)(C)C(CN)Nc1ccc2n[nH]c(=O)n2n1.
What is the InChIKey of 6-[(1-amino-3,3-dimethylbutan-2-yl)amino]-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one?
The InChIKey is CJSYAMXCEGWSPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N6O/c1-11(2,3)7(6-12)13-8-4-5-9-14-15-10(18)17(9)16-8/h4-5,7H,6,12H2,1-3H3,(H,13,16)(H,15,18).
What are the key properties of 6-[(1-amino-3,3-dimethylbutan-2-yl)amino]-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one?
6-[(1-amino-3,3-dimethylbutan-2-yl)amino]-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one has a molecular weight of 250.31 g/mol, XLogP of 0.20, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(1-amino-3,3-dimethylbutan-2-yl)amino]-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one is sourced from PubChem (CID 114208142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).