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

C11H17N5O — CID 113457873

IUPAC6-(3,3-dimethylbutan-2-ylamino)-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one
SMILESCC(Nc1ccc2n[nH]c(=O)n2n1)C(C)(C)C
InChIInChI=1S/C11H17N5O/c1-7(11(2,3)4)12-8-5-6-9-13-14-10(17)16(9)15-8/h5-7H,1-4H3,(H,12,15)(H,14,17)
InChIKeyPXUGITWWVILPDN-UHFFFAOYSA-N
MW235.29 g/mol
LogP1.26
Rot. Bonds2

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

6-(3,3-dimethylbutan-2-ylamino)-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one (PubChem CID 113457873) has the molecular formula C11H17N5O and a molecular weight of 235.29 g/mol. Its IUPAC name is 6-(3,3-dimethylbutan-2-ylamino)-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one.

Molecular Properties

Compound Name6-(3,3-dimethylbutan-2-ylamino)-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one
PubChem CID113457873
Molecular FormulaC11H17N5O
Molecular Weight235.29 g/mol
Exact Mass235.14
IUPAC Name6-(3,3-dimethylbutan-2-ylamino)-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one
SMILESCC(Nc1ccc2n[nH]c(=O)n2n1)C(C)(C)C
InChIInChI=1S/C11H17N5O/c1-7(11(2,3)4)12-8-5-6-9-13-14-10(17)16(9)15-8/h5-7H,1-4H3,(H,12,15)(H,14,17)
InChIKeyPXUGITWWVILPDN-UHFFFAOYSA-N
XLogP1.26
TPSA75.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.29
LogP ≤ 51.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-(3,3-dimethylbutan-2-ylamino)-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one?
The IUPAC name of 6-(3,3-dimethylbutan-2-ylamino)-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one (CID 113457873) is 6-(3,3-dimethylbutan-2-ylamino)-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one.
What is the SMILES notation for 6-(3,3-dimethylbutan-2-ylamino)-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one?
The canonical SMILES for 6-(3,3-dimethylbutan-2-ylamino)-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one is CC(Nc1ccc2n[nH]c(=O)n2n1)C(C)(C)C.
What is the InChIKey of 6-(3,3-dimethylbutan-2-ylamino)-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one?
The InChIKey is PXUGITWWVILPDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N5O/c1-7(11(2,3)4)12-8-5-6-9-13-14-10(17)16(9)15-8/h5-7H,1-4H3,(H,12,15)(H,14,17).
What are the key properties of 6-(3,3-dimethylbutan-2-ylamino)-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one?
6-(3,3-dimethylbutan-2-ylamino)-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one has a molecular weight of 235.29 g/mol, XLogP of 1.26, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3,3-dimethylbutan-2-ylamino)-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one is sourced from PubChem (CID 113457873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).