4-[(2,4-dimethyl-1,2,4-triazol-4-ium-3-yl)diazenyl]-N,N-diethylaniline;methanesulfonoperoxoate

C15H24N6O4S — CID 91040863

IUPAC4-[(2,4-dimethyl-1,2,4-triazol-4-ium-3-yl)diazenyl]-N,N-diethylaniline;methanesulfonoperoxoate
SMILESCCN(CC)c1ccc(/N=N/c2n(C)nc[n+]2C)cc1.CS(=O)(=O)O[O-]
InChIInChI=1S/C14H21N6.CH4O4S/c1-5-20(6-2)13-9-7-12(8-10-13)16-17-14-18(3)11-15-19(14)4;1-6(3,4)5-2/h7-11H,5-6H2,1-4H3;2H,1H3/q+1;/p-1
InChIKeyJBSTXCHQEPCERB-UHFFFAOYSA-M
MW384.46 g/mol
LogP0.74
Rot. Bonds6

About 4-[(2,4-dimethyl-1,2,4-triazol-4-ium-3-yl)diazenyl]-N,N-diethylaniline;methanesulfonoperoxoate

4-[(2,4-dimethyl-1,2,4-triazol-4-ium-3-yl)diazenyl]-N,N-diethylaniline;methanesulfonoperoxoate (PubChem CID 91040863) has the molecular formula C15H24N6O4S and a molecular weight of 384.46 g/mol. Its IUPAC name is 4-[(2,4-dimethyl-1,2,4-triazol-4-ium-3-yl)diazenyl]-N,N-diethylaniline;methanesulfonoperoxoate.

Molecular Properties

Compound Name4-[(2,4-dimethyl-1,2,4-triazol-4-ium-3-yl)diazenyl]-N,N-diethylaniline;methanesulfonoperoxoate
PubChem CID91040863
Molecular FormulaC15H24N6O4S
Molecular Weight384.46 g/mol
Exact Mass384.16
IUPAC Name4-[(2,4-dimethyl-1,2,4-triazol-4-ium-3-yl)diazenyl]-N,N-diethylaniline;methanesulfonoperoxoate
SMILESCCN(CC)c1ccc(/N=N/c2n(C)nc[n+]2C)cc1.CS(=O)(=O)O[O-]
InChIInChI=1S/C14H21N6.CH4O4S/c1-5-20(6-2)13-9-7-12(8-10-13)16-17-14-18(3)11-15-19(14)4;1-6(3,4)5-2/h7-11H,5-6H2,1-4H3;2H,1H3/q+1;/p-1
InChIKeyJBSTXCHQEPCERB-UHFFFAOYSA-M
XLogP0.74
TPSA116.09 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.46
LogP ≤ 50.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(2,4-dimethyl-1,2,4-triazol-4-ium-3-yl)diazenyl]-N,N-diethylaniline;methanesulfonoperoxoate?
The IUPAC name of 4-[(2,4-dimethyl-1,2,4-triazol-4-ium-3-yl)diazenyl]-N,N-diethylaniline;methanesulfonoperoxoate (CID 91040863) is 4-[(2,4-dimethyl-1,2,4-triazol-4-ium-3-yl)diazenyl]-N,N-diethylaniline;methanesulfonoperoxoate.
What is the SMILES notation for 4-[(2,4-dimethyl-1,2,4-triazol-4-ium-3-yl)diazenyl]-N,N-diethylaniline;methanesulfonoperoxoate?
The canonical SMILES for 4-[(2,4-dimethyl-1,2,4-triazol-4-ium-3-yl)diazenyl]-N,N-diethylaniline;methanesulfonoperoxoate is CCN(CC)c1ccc(/N=N/c2n(C)nc[n+]2C)cc1.CS(=O)(=O)O[O-].
What is the InChIKey of 4-[(2,4-dimethyl-1,2,4-triazol-4-ium-3-yl)diazenyl]-N,N-diethylaniline;methanesulfonoperoxoate?
The InChIKey is JBSTXCHQEPCERB-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H21N6.CH4O4S/c1-5-20(6-2)13-9-7-12(8-10-13)16-17-14-18(3)11-15-19(14)4;1-6(3,4)5-2/h7-11H,5-6H2,1-4H3;2H,1H3/q+1;/p-1.
What are the key properties of 4-[(2,4-dimethyl-1,2,4-triazol-4-ium-3-yl)diazenyl]-N,N-diethylaniline;methanesulfonoperoxoate?
4-[(2,4-dimethyl-1,2,4-triazol-4-ium-3-yl)diazenyl]-N,N-diethylaniline;methanesulfonoperoxoate has a molecular weight of 384.46 g/mol, XLogP of 0.74, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,4-dimethyl-1,2,4-triazol-4-ium-3-yl)diazenyl]-N,N-diethylaniline;methanesulfonoperoxoate is sourced from PubChem (CID 91040863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).