N-benzyl-4-[(1,2-dimethyl-1,5-dihydro-1,2,4-triazol-1-ium-3-yl)diazenyl]-N-ethylaniline;methyl sulfate

C20H28N6O4S — CID 90474907

IUPACN-benzyl-4-[(1,2-dimethyl-1,5-dihydro-1,2,4-triazol-1-ium-3-yl)diazenyl]-N-ethylaniline;methyl sulfate
SMILESCCN(Cc1ccccc1)c1ccc(/N=N/C2=NC[NH+](C)N2C)cc1.COS(=O)(=O)[O-]
InChIInChI=1S/C19H24N6.CH4O4S/c1-4-25(14-16-8-6-5-7-9-16)18-12-10-17(11-13-18)21-22-19-20-15-23(2)24(19)3;1-5-6(2,3)4/h5-13H,4,14-15H2,1-3H3;1H3,(H,2,3,4)/b22-21+;
InChIKeyKBKCGOUYTMTSJB-QUABFQRHSA-N
MW448.55 g/mol
LogP1.58
Rot. Bonds6

About N-benzyl-4-[(1,2-dimethyl-1,5-dihydro-1,2,4-triazol-1-ium-3-yl)diazenyl]-N-ethylaniline;methyl sulfate

N-benzyl-4-[(1,2-dimethyl-1,5-dihydro-1,2,4-triazol-1-ium-3-yl)diazenyl]-N-ethylaniline;methyl sulfate (PubChem CID 90474907) has the molecular formula C20H28N6O4S and a molecular weight of 448.55 g/mol. Its IUPAC name is N-benzyl-4-[(1,2-dimethyl-1,5-dihydro-1,2,4-triazol-1-ium-3-yl)diazenyl]-N-ethylaniline;methyl sulfate.

Molecular Properties

Compound NameN-benzyl-4-[(1,2-dimethyl-1,5-dihydro-1,2,4-triazol-1-ium-3-yl)diazenyl]-N-ethylaniline;methyl sulfate
PubChem CID90474907
Molecular FormulaC20H28N6O4S
Molecular Weight448.55 g/mol
Exact Mass448.19
IUPAC NameN-benzyl-4-[(1,2-dimethyl-1,5-dihydro-1,2,4-triazol-1-ium-3-yl)diazenyl]-N-ethylaniline;methyl sulfate
SMILESCCN(Cc1ccccc1)c1ccc(/N=N/C2=NC[NH+](C)N2C)cc1.COS(=O)(=O)[O-]
InChIInChI=1S/C19H24N6.CH4O4S/c1-4-25(14-16-8-6-5-7-9-16)18-12-10-17(11-13-18)21-22-19-20-15-23(2)24(19)3;1-5-6(2,3)4/h5-13H,4,14-15H2,1-3H3;1H3,(H,2,3,4)/b22-21+;
InChIKeyKBKCGOUYTMTSJB-QUABFQRHSA-N
XLogP1.58
TPSA114.43 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.55
LogP ≤ 51.58
H-Bond Donors ≤ 51
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': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'sulphate', 'substructure': 'N/A'}

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Related Compounds

4-[(1-benzyl-4-methyl-5-phenyl-1,5-dihydro-1,2,4-triazol-1-ium-3-yl)diazenyl]-N,N-diethylaniline;methyl sulfate
CID 25076581
zinc;bis(N-benzyl-4-[(1,2-dimethyl-1,2,4-triazol-1-ium-3-yl)diazenyl]-N-ethylaniline);tetrachloride
CID 138401822
4-[(1,4-dimethyl-1,5-dihydro-1,2,4-triazol-1-ium-3-yl)diazenyl]-N,N-diethylaniline chloride
CID 25085707
SODIUM 4-(4-(BENZYL-ET-AMINO)-PH-AZO)-2,5-DI-CL-BENZENESULFONATE(ACID ORANGE 50)
CID 126959941
N-benzyl-4-[(3,5-dimethyl-1,3-thiazol-3-ium-2-yl)diazenyl]-N-methylaniline;methyl sulfate
CID 87610602
N-benzyl-N-ethyl-3-methyl-4-[(3,4,5-trimethyl-1,3-thiazol-3-ium-2-yl)diazenyl]aniline;methyl sulfate
CID 87611479
N-benzyl-N-ethyl-4-[(5-methoxy-3-methyl-1,3-thiazol-3-ium-2-yl)diazenyl]-3-methylaniline;methyl sulfate
CID 87610535
4-[[4-[benzyl(ethyl)amino]phenyl]diazenyl]-2,5-dichlorobenzenesulfinate
CID 176786518
methyl N-[4-[benzyl(ethyl)amino]phenyl]carbamate
CID 112982866
4-[benzyl(ethyl)amino]-N-methyl-N-piperidin-4-ylbenzamide;hydrochloride
CID 119444091
N-ethyl-N-[(3-methylphenyl)methyl]-4-[(4-methyl-1,2,4-triazol-3-yl)diazenyl]aniline
CID 167146901
disodium;2-[4-[[4-[ethyl(2-sulfonatooxyethyl)amino]phenyl]diazenyl]phenyl]sulfonylethyl sulfate
CID 13007465

Frequently Asked Questions

What is the IUPAC name of N-benzyl-4-[(1,2-dimethyl-1,5-dihydro-1,2,4-triazol-1-ium-3-yl)diazenyl]-N-ethylaniline;methyl sulfate?
The IUPAC name of N-benzyl-4-[(1,2-dimethyl-1,5-dihydro-1,2,4-triazol-1-ium-3-yl)diazenyl]-N-ethylaniline;methyl sulfate (CID 90474907) is N-benzyl-4-[(1,2-dimethyl-1,5-dihydro-1,2,4-triazol-1-ium-3-yl)diazenyl]-N-ethylaniline;methyl sulfate.
What is the SMILES notation for N-benzyl-4-[(1,2-dimethyl-1,5-dihydro-1,2,4-triazol-1-ium-3-yl)diazenyl]-N-ethylaniline;methyl sulfate?
The canonical SMILES for N-benzyl-4-[(1,2-dimethyl-1,5-dihydro-1,2,4-triazol-1-ium-3-yl)diazenyl]-N-ethylaniline;methyl sulfate is CCN(Cc1ccccc1)c1ccc(/N=N/C2=NC[NH+](C)N2C)cc1.COS(=O)(=O)[O-].
What is the InChIKey of N-benzyl-4-[(1,2-dimethyl-1,5-dihydro-1,2,4-triazol-1-ium-3-yl)diazenyl]-N-ethylaniline;methyl sulfate?
The InChIKey is KBKCGOUYTMTSJB-QUABFQRHSA-N. The full InChI is InChI=1S/C19H24N6.CH4O4S/c1-4-25(14-16-8-6-5-7-9-16)18-12-10-17(11-13-18)21-22-19-20-15-23(2)24(19)3;1-5-6(2,3)4/h5-13H,4,14-15H2,1-3H3;1H3,(H,2,3,4)/b22-21+;.
What are the key properties of N-benzyl-4-[(1,2-dimethyl-1,5-dihydro-1,2,4-triazol-1-ium-3-yl)diazenyl]-N-ethylaniline;methyl sulfate?
N-benzyl-4-[(1,2-dimethyl-1,5-dihydro-1,2,4-triazol-1-ium-3-yl)diazenyl]-N-ethylaniline;methyl sulfate has a molecular weight of 448.55 g/mol, XLogP of 1.58, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-4-[(1,2-dimethyl-1,5-dihydro-1,2,4-triazol-1-ium-3-yl)diazenyl]-N-ethylaniline;methyl sulfate is sourced from PubChem (CID 90474907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).