3-[methyl-[6-[(3-methyl-1,2,4-thiadiazol-5-yl)diazenyl]pyridazin-3-yl]amino]propane-1-sulfonic acid

C11H15N7O3S2 — CID 59471034

IUPAC3-[methyl-[6-[(3-methyl-1,2,4-thiadiazol-5-yl)diazenyl]pyridazin-3-yl]amino]propane-1-sulfonic acid
SMILESCc1nsc(/N=N/c2ccc(N(C)CCCS(=O)(=O)O)nn2)n1
InChIInChI=1S/C11H15N7O3S2/c1-8-12-11(22-17-8)16-14-9-4-5-10(15-13-9)18(2)6-3-7-23(19,20)21/h4-5H,3,6-7H2,1-2H3,(H,19,20,21)/b16-14+
InChIKeyNDYZTSVKOATEIO-JQIJEIRASA-N
MW357.42 g/mol
LogP1.77
Rot. Bonds7

About 3-[methyl-[6-[(3-methyl-1,2,4-thiadiazol-5-yl)diazenyl]pyridazin-3-yl]amino]propane-1-sulfonic acid

3-[methyl-[6-[(3-methyl-1,2,4-thiadiazol-5-yl)diazenyl]pyridazin-3-yl]amino]propane-1-sulfonic acid (PubChem CID 59471034) has the molecular formula C11H15N7O3S2 and a molecular weight of 357.42 g/mol. Its IUPAC name is 3-[methyl-[6-[(3-methyl-1,2,4-thiadiazol-5-yl)diazenyl]pyridazin-3-yl]amino]propane-1-sulfonic acid.

Molecular Properties

Compound Name3-[methyl-[6-[(3-methyl-1,2,4-thiadiazol-5-yl)diazenyl]pyridazin-3-yl]amino]propane-1-sulfonic acid
PubChem CID59471034
Molecular FormulaC11H15N7O3S2
Molecular Weight357.42 g/mol
Exact Mass357.07
IUPAC Name3-[methyl-[6-[(3-methyl-1,2,4-thiadiazol-5-yl)diazenyl]pyridazin-3-yl]amino]propane-1-sulfonic acid
SMILESCc1nsc(/N=N/c2ccc(N(C)CCCS(=O)(=O)O)nn2)n1
InChIInChI=1S/C11H15N7O3S2/c1-8-12-11(22-17-8)16-14-9-4-5-10(15-13-9)18(2)6-3-7-23(19,20)21/h4-5H,3,6-7H2,1-2H3,(H,19,20,21)/b16-14+
InChIKeyNDYZTSVKOATEIO-JQIJEIRASA-N
XLogP1.77
TPSA133.89 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.42
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[methyl-[6-[(3-methyl-1,2,4-thiadiazol-5-yl)diazenyl]pyridazin-3-yl]amino]propane-1-sulfonic acid?
The IUPAC name of 3-[methyl-[6-[(3-methyl-1,2,4-thiadiazol-5-yl)diazenyl]pyridazin-3-yl]amino]propane-1-sulfonic acid (CID 59471034) is 3-[methyl-[6-[(3-methyl-1,2,4-thiadiazol-5-yl)diazenyl]pyridazin-3-yl]amino]propane-1-sulfonic acid.
What is the SMILES notation for 3-[methyl-[6-[(3-methyl-1,2,4-thiadiazol-5-yl)diazenyl]pyridazin-3-yl]amino]propane-1-sulfonic acid?
The canonical SMILES for 3-[methyl-[6-[(3-methyl-1,2,4-thiadiazol-5-yl)diazenyl]pyridazin-3-yl]amino]propane-1-sulfonic acid is Cc1nsc(/N=N/c2ccc(N(C)CCCS(=O)(=O)O)nn2)n1.
What is the InChIKey of 3-[methyl-[6-[(3-methyl-1,2,4-thiadiazol-5-yl)diazenyl]pyridazin-3-yl]amino]propane-1-sulfonic acid?
The InChIKey is NDYZTSVKOATEIO-JQIJEIRASA-N. The full InChI is InChI=1S/C11H15N7O3S2/c1-8-12-11(22-17-8)16-14-9-4-5-10(15-13-9)18(2)6-3-7-23(19,20)21/h4-5H,3,6-7H2,1-2H3,(H,19,20,21)/b16-14+.
What are the key properties of 3-[methyl-[6-[(3-methyl-1,2,4-thiadiazol-5-yl)diazenyl]pyridazin-3-yl]amino]propane-1-sulfonic acid?
3-[methyl-[6-[(3-methyl-1,2,4-thiadiazol-5-yl)diazenyl]pyridazin-3-yl]amino]propane-1-sulfonic acid has a molecular weight of 357.42 g/mol, XLogP of 1.77, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[methyl-[6-[(3-methyl-1,2,4-thiadiazol-5-yl)diazenyl]pyridazin-3-yl]amino]propane-1-sulfonic acid is sourced from PubChem (CID 59471034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).