2-[4-[(1,1-dimethyl-1,2,4-triazol-1-ium-3-yl)diazenyl]-N-ethylanilino]ethyl benzoate

C21H25N6O2+ — CID 20841800

IUPAC2-[4-[(1,1-dimethyl-1,2,4-triazol-1-ium-3-yl)diazenyl]-N-ethylanilino]ethyl benzoate
SMILESCCN(CCOC(=O)c1ccccc1)c1ccc(/N=N/C2=N[N+](C)(C)C=N2)cc1
InChIInChI=1S/C21H25N6O2/c1-4-26(14-15-29-20(28)17-8-6-5-7-9-17)19-12-10-18(11-13-19)23-24-21-22-16-27(2,3)25-21/h5-13,16H,4,14-15H2,1-3H3/q+1/b24-23+
InChIKeyDCPZXCTUCGSCJK-WCWDXBQESA-N
MW393.47 g/mol
LogP3.84
Rot. Bonds7

About 2-[4-[(1,1-dimethyl-1,2,4-triazol-1-ium-3-yl)diazenyl]-N-ethylanilino]ethyl benzoate

2-[4-[(1,1-dimethyl-1,2,4-triazol-1-ium-3-yl)diazenyl]-N-ethylanilino]ethyl benzoate (PubChem CID 20841800) has the molecular formula C21H25N6O2+ and a molecular weight of 393.47 g/mol. Its IUPAC name is 2-[4-[(1,1-dimethyl-1,2,4-triazol-1-ium-3-yl)diazenyl]-N-ethylanilino]ethyl benzoate.

Molecular Properties

Compound Name2-[4-[(1,1-dimethyl-1,2,4-triazol-1-ium-3-yl)diazenyl]-N-ethylanilino]ethyl benzoate
PubChem CID20841800
Molecular FormulaC21H25N6O2+
Molecular Weight393.47 g/mol
Exact Mass393.20
IUPAC Name2-[4-[(1,1-dimethyl-1,2,4-triazol-1-ium-3-yl)diazenyl]-N-ethylanilino]ethyl benzoate
SMILESCCN(CCOC(=O)c1ccccc1)c1ccc(/N=N/C2=N[N+](C)(C)C=N2)cc1
InChIInChI=1S/C21H25N6O2/c1-4-26(14-15-29-20(28)17-8-6-5-7-9-17)19-12-10-18(11-13-19)23-24-21-22-16-27(2,3)25-21/h5-13,16H,4,14-15H2,1-3H3/q+1/b24-23+
InChIKeyDCPZXCTUCGSCJK-WCWDXBQESA-N
XLogP3.84
TPSA78.98 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.47
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

tris[2-[4-[(4-cyanophenyl)diazenyl]-N-ethylanilino]ethyl] benzene-1,3,5-tricarboxylate
CID 102471911
ethyl 4-[[4-[ethyl(2-hydroxyethyl)amino]phenyl]diazenyl]benzoate
CID 71344599
methyl 4-[[4-[[4-(diethylamino)phenyl]diazenyl]phenyl]diazenyl]benzoate
CID 134310378
2-[N-ethyl-4-[(4-nitrophenyl)diazenyl]anilino]ethyl anthracene-9-carboxylate
CID 90992353
2-[N-ethyl-4-[(4-nitrosophenyl)diazenyl]anilino]ethyl prop-2-enoate
CID 87412965
7-[4-[[4-[[4-[ethyl(2-propanoyloxyethyl)amino]phenyl]diazenyl]phenyl]diazenyl]phenoxy]heptyl butanoate
CID 174198662
[N-(cyanomethyl)-4-[(4-methylphenyl)diazenyl]anilino]methyl benzoate
CID 54545057
(N-ethyl-4-phenyldiazenylanilino)methanol
CID 59882366
2-(dimethylamino)ethyl benzoate;hydroiodide
CID 2752377
3-[difluoro(methyl)silyl]propyl benzoate
CID 174136195
[4-(diethylamino)phenyl] benzoate
CID 67071301
2-[N-(2-cyanoethyl)-4-[(2-cyano-3-nitrophenyl)diazenyl]anilino]ethyl benzoate
CID 57348708

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(1,1-dimethyl-1,2,4-triazol-1-ium-3-yl)diazenyl]-N-ethylanilino]ethyl benzoate?
The IUPAC name of 2-[4-[(1,1-dimethyl-1,2,4-triazol-1-ium-3-yl)diazenyl]-N-ethylanilino]ethyl benzoate (CID 20841800) is 2-[4-[(1,1-dimethyl-1,2,4-triazol-1-ium-3-yl)diazenyl]-N-ethylanilino]ethyl benzoate.
What is the SMILES notation for 2-[4-[(1,1-dimethyl-1,2,4-triazol-1-ium-3-yl)diazenyl]-N-ethylanilino]ethyl benzoate?
The canonical SMILES for 2-[4-[(1,1-dimethyl-1,2,4-triazol-1-ium-3-yl)diazenyl]-N-ethylanilino]ethyl benzoate is CCN(CCOC(=O)c1ccccc1)c1ccc(/N=N/C2=N[N+](C)(C)C=N2)cc1.
What is the InChIKey of 2-[4-[(1,1-dimethyl-1,2,4-triazol-1-ium-3-yl)diazenyl]-N-ethylanilino]ethyl benzoate?
The InChIKey is DCPZXCTUCGSCJK-WCWDXBQESA-N. The full InChI is InChI=1S/C21H25N6O2/c1-4-26(14-15-29-20(28)17-8-6-5-7-9-17)19-12-10-18(11-13-19)23-24-21-22-16-27(2,3)25-21/h5-13,16H,4,14-15H2,1-3H3/q+1/b24-23+.
What are the key properties of 2-[4-[(1,1-dimethyl-1,2,4-triazol-1-ium-3-yl)diazenyl]-N-ethylanilino]ethyl benzoate?
2-[4-[(1,1-dimethyl-1,2,4-triazol-1-ium-3-yl)diazenyl]-N-ethylanilino]ethyl benzoate has a molecular weight of 393.47 g/mol, XLogP of 3.84, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(1,1-dimethyl-1,2,4-triazol-1-ium-3-yl)diazenyl]-N-ethylanilino]ethyl benzoate is sourced from PubChem (CID 20841800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).