acetic acid;(6-methylsulfonyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methanamine;hydrochloride

C9H14ClN5O4S — CID 138987949

IUPACacetic acid;(6-methylsulfonyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methanamine;hydrochloride
SMILESCC(=O)O.CS(=O)(=O)c1ccc2nnc(CN)n2n1.Cl
InChIInChI=1S/C7H9N5O2S.C2H4O2.ClH/c1-15(13,14)7-3-2-5-9-10-6(4-8)12(5)11-7;1-2(3)4;/h2-3H,4,8H2,1H3;1H3,(H,3,4);1H
InChIKeyJDOBHRYMNUBIOD-UHFFFAOYSA-N
MW323.76 g/mol
LogP-0.50
Rot. Bonds2

About acetic acid;(6-methylsulfonyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methanamine;hydrochloride

acetic acid;(6-methylsulfonyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methanamine;hydrochloride (PubChem CID 138987949) has the molecular formula C9H14ClN5O4S and a molecular weight of 323.76 g/mol. Its IUPAC name is acetic acid;(6-methylsulfonyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methanamine;hydrochloride.

Molecular Properties

Compound Nameacetic acid;(6-methylsulfonyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methanamine;hydrochloride
PubChem CID138987949
Molecular FormulaC9H14ClN5O4S
Molecular Weight323.76 g/mol
Exact Mass323.05
IUPAC Nameacetic acid;(6-methylsulfonyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methanamine;hydrochloride
SMILESCC(=O)O.CS(=O)(=O)c1ccc2nnc(CN)n2n1.Cl
InChIInChI=1S/C7H9N5O2S.C2H4O2.ClH/c1-15(13,14)7-3-2-5-9-10-6(4-8)12(5)11-7;1-2(3)4;/h2-3H,4,8H2,1H3;1H3,(H,3,4);1H
InChIKeyJDOBHRYMNUBIOD-UHFFFAOYSA-N
XLogP-0.50
TPSA140.54 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.76
LogP ≤ 5-0.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

(6-methyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methanamine
CID 62043689
[6-(2-triethylsilylethynyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methanamine
CID 141201394
[6-(3-methylthiophen-2-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methanamine
CID 116822418
2-[6-(methylamino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]acetic acid
CID 84674904
2-(6-chloro-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)acetic acid
CID 95934378
3-[6-(2-methylpropyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]propanoic acid
CID 116822458
2-ethyl-2-[(6-methyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methyl]butanoic acid
CID 62873848
(6-morpholin-4-yl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methanamine
CID 13134095
acetic acid;(3-methylsulfonylphenyl)methanamine
CID 86081139
2-[6-(2-methylpropyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethanamine
CID 116822321
2,3-dimethyl-2-[(6-methyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methyl]butanoic acid
CID 62875836
3-methylsulfonylpyrazol-1-amine
CID 166854528

Frequently Asked Questions

What is the IUPAC name of acetic acid;(6-methylsulfonyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methanamine;hydrochloride?
The IUPAC name of acetic acid;(6-methylsulfonyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methanamine;hydrochloride (CID 138987949) is acetic acid;(6-methylsulfonyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methanamine;hydrochloride.
What is the SMILES notation for acetic acid;(6-methylsulfonyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methanamine;hydrochloride?
The canonical SMILES for acetic acid;(6-methylsulfonyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methanamine;hydrochloride is CC(=O)O.CS(=O)(=O)c1ccc2nnc(CN)n2n1.Cl.
What is the InChIKey of acetic acid;(6-methylsulfonyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methanamine;hydrochloride?
The InChIKey is JDOBHRYMNUBIOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9N5O2S.C2H4O2.ClH/c1-15(13,14)7-3-2-5-9-10-6(4-8)12(5)11-7;1-2(3)4;/h2-3H,4,8H2,1H3;1H3,(H,3,4);1H.
What are the key properties of acetic acid;(6-methylsulfonyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methanamine;hydrochloride?
acetic acid;(6-methylsulfonyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methanamine;hydrochloride has a molecular weight of 323.76 g/mol, XLogP of -0.50, 2 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;(6-methylsulfonyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methanamine;hydrochloride is sourced from PubChem (CID 138987949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).