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

C27H34N6O4S — CID 25076581

IUPAC4-[(1-benzyl-4-methyl-5-phenyl-1,5-dihydro-1,2,4-triazol-1-ium-3-yl)diazenyl]-N,N-diethylaniline;methyl sulfate
SMILESCCN(CC)c1ccc(/N=N/C2=N[NH+](Cc3ccccc3)C(c3ccccc3)N2C)cc1.COS(=O)(=O)[O-]
InChIInChI=1S/C26H30N6.CH4O4S/c1-4-31(5-2)24-18-16-23(17-19-24)27-28-26-29-32(20-21-12-8-6-9-13-21)25(30(26)3)22-14-10-7-11-15-22;1-5-6(2,3)4/h6-19,25H,4-5,20H2,1-3H3;1H3,(H,2,3,4)/b28-27+;
InChIKeyTXBYCIQJWGLANG-RXQWRGDBSA-N
MW538.67 g/mol
LogP3.71
Rot. Bonds8

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

4-[(1-benzyl-4-methyl-5-phenyl-1,5-dihydro-1,2,4-triazol-1-ium-3-yl)diazenyl]-N,N-diethylaniline;methyl sulfate (PubChem CID 25076581) has the molecular formula C27H34N6O4S and a molecular weight of 538.67 g/mol. Its IUPAC name is 4-[(1-benzyl-4-methyl-5-phenyl-1,5-dihydro-1,2,4-triazol-1-ium-3-yl)diazenyl]-N,N-diethylaniline;methyl sulfate.

Molecular Properties

Compound Name4-[(1-benzyl-4-methyl-5-phenyl-1,5-dihydro-1,2,4-triazol-1-ium-3-yl)diazenyl]-N,N-diethylaniline;methyl sulfate
PubChem CID25076581
Molecular FormulaC27H34N6O4S
Molecular Weight538.67 g/mol
Exact Mass538.24
IUPAC Name4-[(1-benzyl-4-methyl-5-phenyl-1,5-dihydro-1,2,4-triazol-1-ium-3-yl)diazenyl]-N,N-diethylaniline;methyl sulfate
SMILESCCN(CC)c1ccc(/N=N/C2=N[NH+](Cc3ccccc3)C(c3ccccc3)N2C)cc1.COS(=O)(=O)[O-]
InChIInChI=1S/C26H30N6.CH4O4S/c1-4-31(5-2)24-18-16-23(17-19-24)27-28-26-29-32(20-21-12-8-6-9-13-21)25(30(26)3)22-14-10-7-11-15-22;1-5-6(2,3)4/h6-19,25H,4-5,20H2,1-3H3;1H3,(H,2,3,4)/b28-27+;
InChIKeyTXBYCIQJWGLANG-RXQWRGDBSA-N
XLogP3.71
TPSA114.43 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.67
LogP ≤ 53.71
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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Frequently Asked Questions

What is the IUPAC name of 4-[(1-benzyl-4-methyl-5-phenyl-1,5-dihydro-1,2,4-triazol-1-ium-3-yl)diazenyl]-N,N-diethylaniline;methyl sulfate?
The IUPAC name of 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) is 4-[(1-benzyl-4-methyl-5-phenyl-1,5-dihydro-1,2,4-triazol-1-ium-3-yl)diazenyl]-N,N-diethylaniline;methyl sulfate.
What is the SMILES notation for 4-[(1-benzyl-4-methyl-5-phenyl-1,5-dihydro-1,2,4-triazol-1-ium-3-yl)diazenyl]-N,N-diethylaniline;methyl sulfate?
The canonical SMILES for 4-[(1-benzyl-4-methyl-5-phenyl-1,5-dihydro-1,2,4-triazol-1-ium-3-yl)diazenyl]-N,N-diethylaniline;methyl sulfate is CCN(CC)c1ccc(/N=N/C2=N[NH+](Cc3ccccc3)C(c3ccccc3)N2C)cc1.COS(=O)(=O)[O-].
What is the InChIKey of 4-[(1-benzyl-4-methyl-5-phenyl-1,5-dihydro-1,2,4-triazol-1-ium-3-yl)diazenyl]-N,N-diethylaniline;methyl sulfate?
The InChIKey is TXBYCIQJWGLANG-RXQWRGDBSA-N. The full InChI is InChI=1S/C26H30N6.CH4O4S/c1-4-31(5-2)24-18-16-23(17-19-24)27-28-26-29-32(20-21-12-8-6-9-13-21)25(30(26)3)22-14-10-7-11-15-22;1-5-6(2,3)4/h6-19,25H,4-5,20H2,1-3H3;1H3,(H,2,3,4)/b28-27+;.
What are the key properties of 4-[(1-benzyl-4-methyl-5-phenyl-1,5-dihydro-1,2,4-triazol-1-ium-3-yl)diazenyl]-N,N-diethylaniline;methyl sulfate?
4-[(1-benzyl-4-methyl-5-phenyl-1,5-dihydro-1,2,4-triazol-1-ium-3-yl)diazenyl]-N,N-diethylaniline;methyl sulfate has a molecular weight of 538.67 g/mol, XLogP of 3.71, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1-benzyl-4-methyl-5-phenyl-1,5-dihydro-1,2,4-triazol-1-ium-3-yl)diazenyl]-N,N-diethylaniline;methyl sulfate is sourced from PubChem (CID 25076581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).