N-benzyl-4-[(2,3-dimethyl-1H-1,2,4-triazol-2-ium-5-yl)diazenyl]-N-methylaniline

C18H21N6+ — CID 135966530

IUPACN-benzyl-4-[(2,3-dimethyl-1H-1,2,4-triazol-2-ium-5-yl)diazenyl]-N-methylaniline
SMILESCc1nc(/N=N/c2ccc(N(C)Cc3ccccc3)cc2)[nH][n+]1C
InChIInChI=1S/C18H20N6/c1-14-19-18(22-24(14)3)21-20-16-9-11-17(12-10-16)23(2)13-15-7-5-4-6-8-15/h4-12H,13H2,1-3H3/p+1/b21-20+
InChIKeyCJYJXZJXJRLUNY-QZQOTICOSA-O
MW321.41 g/mol
LogP3.59
Rot. Bonds5

About N-benzyl-4-[(2,3-dimethyl-1H-1,2,4-triazol-2-ium-5-yl)diazenyl]-N-methylaniline

N-benzyl-4-[(2,3-dimethyl-1H-1,2,4-triazol-2-ium-5-yl)diazenyl]-N-methylaniline (PubChem CID 135966530) has the molecular formula C18H21N6+ and a molecular weight of 321.41 g/mol. Its IUPAC name is N-benzyl-4-[(2,3-dimethyl-1H-1,2,4-triazol-2-ium-5-yl)diazenyl]-N-methylaniline.

Molecular Properties

Compound NameN-benzyl-4-[(2,3-dimethyl-1H-1,2,4-triazol-2-ium-5-yl)diazenyl]-N-methylaniline
PubChem CID135966530
Molecular FormulaC18H21N6+
Molecular Weight321.41 g/mol
Exact Mass321.18
IUPAC NameN-benzyl-4-[(2,3-dimethyl-1H-1,2,4-triazol-2-ium-5-yl)diazenyl]-N-methylaniline
SMILESCc1nc(/N=N/c2ccc(N(C)Cc3ccccc3)cc2)[nH][n+]1C
InChIInChI=1S/C18H20N6/c1-14-19-18(22-24(14)3)21-20-16-9-11-17(12-10-16)23(2)13-15-7-5-4-6-8-15/h4-12H,13H2,1-3H3/p+1/b21-20+
InChIKeyCJYJXZJXJRLUNY-QZQOTICOSA-O
XLogP3.59
TPSA60.52 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.41
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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_1', 'substructure': 'N/A'}

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Related Compounds

4-[[4-[benzyl(methyl)amino]phenyl]diazenyl]aniline
CID 149144793
N-benzyl-4-[(3,4-dimethyl-1,3-thiazol-3-ium-2-yl)diazenyl]-N-methylaniline
CID 87610236
zinc;bis(N-benzyl-4-[(1,2-dimethyl-1,2,4-triazol-1-ium-3-yl)diazenyl]-N-methylaniline);tetrachloride
CID 170842119
N-benzyl-4-[(2,6-dichloro-4-methylphenyl)diazenyl]-N-methylaniline
CID 123495257
zinc;bis(N-benzyl-4-[(2,4-dimethyl-1,2,4-triazol-4-ium-3-yl)diazenyl]-N-methylaniline);tetrachloride
CID 138402450
N-benzyl-N-methyl-4-[[4-(pentyldiazenyl)phenyl]diazenyl]aniline
CID 87500130
N-benzyl-4-[(5-bromo-3-methyl-1,3-thiazol-3-ium-2-yl)diazenyl]-N-methylaniline bromide
CID 87610265
zinc;bis(N-benzyl-N-methyl-4-[(1,2,4-trimethyl-3H-1,2,4-triazol-4-ium-5-yl)diazenyl]aniline);tetrachloride
CID 138401802
N-benzyl-N-methyl-4-[(4-methyl-1,2,4-triazol-3-yl)diazenyl]aniline
CID 22090322
N-benzyl-N-methyl-4-[(3-methyl-1,3-thiazol-3-ium-2-yl)diazenyl]aniline acetate
CID 87610304
N-benzyl-4-[(3,5-dimethyl-1,3-thiazol-3-ium-2-yl)diazenyl]-N-methylaniline;methyl sulfate
CID 87610602
N-benzyl-N-methyl-4-phenylaniline
CID 23459365

Frequently Asked Questions

What is the IUPAC name of N-benzyl-4-[(2,3-dimethyl-1H-1,2,4-triazol-2-ium-5-yl)diazenyl]-N-methylaniline?
The IUPAC name of N-benzyl-4-[(2,3-dimethyl-1H-1,2,4-triazol-2-ium-5-yl)diazenyl]-N-methylaniline (CID 135966530) is N-benzyl-4-[(2,3-dimethyl-1H-1,2,4-triazol-2-ium-5-yl)diazenyl]-N-methylaniline.
What is the SMILES notation for N-benzyl-4-[(2,3-dimethyl-1H-1,2,4-triazol-2-ium-5-yl)diazenyl]-N-methylaniline?
The canonical SMILES for N-benzyl-4-[(2,3-dimethyl-1H-1,2,4-triazol-2-ium-5-yl)diazenyl]-N-methylaniline is Cc1nc(/N=N/c2ccc(N(C)Cc3ccccc3)cc2)[nH][n+]1C.
What is the InChIKey of N-benzyl-4-[(2,3-dimethyl-1H-1,2,4-triazol-2-ium-5-yl)diazenyl]-N-methylaniline?
The InChIKey is CJYJXZJXJRLUNY-QZQOTICOSA-O. The full InChI is InChI=1S/C18H20N6/c1-14-19-18(22-24(14)3)21-20-16-9-11-17(12-10-16)23(2)13-15-7-5-4-6-8-15/h4-12H,13H2,1-3H3/p+1/b21-20+.
What are the key properties of N-benzyl-4-[(2,3-dimethyl-1H-1,2,4-triazol-2-ium-5-yl)diazenyl]-N-methylaniline?
N-benzyl-4-[(2,3-dimethyl-1H-1,2,4-triazol-2-ium-5-yl)diazenyl]-N-methylaniline has a molecular weight of 321.41 g/mol, XLogP of 3.59, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-4-[(2,3-dimethyl-1H-1,2,4-triazol-2-ium-5-yl)diazenyl]-N-methylaniline is sourced from PubChem (CID 135966530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).