N-benzyl-N-methyl-4-[(4-methyl-1,2,4-triazol-3-yl)diazenyl]aniline

C17H18N6 — CID 22090322

IUPACN-benzyl-N-methyl-4-[(4-methyl-1,2,4-triazol-3-yl)diazenyl]aniline
SMILESCN(Cc1ccccc1)c1ccc(/N=N/c2nncn2C)cc1
InChIInChI=1S/C17H18N6/c1-22(12-14-6-4-3-5-7-14)16-10-8-15(9-11-16)19-21-17-20-18-13-23(17)2/h3-11,13H,12H2,1-2H3/b21-19+
InChIKeyJMZNBWGUUOFHQS-XUTLUUPISA-N
MW306.37 g/mol
LogP3.87
Rot. Bonds5

About N-benzyl-N-methyl-4-[(4-methyl-1,2,4-triazol-3-yl)diazenyl]aniline

N-benzyl-N-methyl-4-[(4-methyl-1,2,4-triazol-3-yl)diazenyl]aniline (PubChem CID 22090322) has the molecular formula C17H18N6 and a molecular weight of 306.37 g/mol. Its IUPAC name is N-benzyl-N-methyl-4-[(4-methyl-1,2,4-triazol-3-yl)diazenyl]aniline.

Molecular Properties

Compound NameN-benzyl-N-methyl-4-[(4-methyl-1,2,4-triazol-3-yl)diazenyl]aniline
PubChem CID22090322
Molecular FormulaC17H18N6
Molecular Weight306.37 g/mol
Exact Mass306.16
IUPAC NameN-benzyl-N-methyl-4-[(4-methyl-1,2,4-triazol-3-yl)diazenyl]aniline
SMILESCN(Cc1ccccc1)c1ccc(/N=N/c2nncn2C)cc1
InChIInChI=1S/C17H18N6/c1-22(12-14-6-4-3-5-7-14)16-10-8-15(9-11-16)19-21-17-20-18-13-23(17)2/h3-11,13H,12H2,1-2H3/b21-19+
InChIKeyJMZNBWGUUOFHQS-XUTLUUPISA-N
XLogP3.87
TPSA58.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.37
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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'}

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-methyl-4-[(4-methyl-1,2,4-triazol-3-yl)diazenyl]aniline?
The IUPAC name of N-benzyl-N-methyl-4-[(4-methyl-1,2,4-triazol-3-yl)diazenyl]aniline (CID 22090322) is N-benzyl-N-methyl-4-[(4-methyl-1,2,4-triazol-3-yl)diazenyl]aniline.
What is the SMILES notation for N-benzyl-N-methyl-4-[(4-methyl-1,2,4-triazol-3-yl)diazenyl]aniline?
The canonical SMILES for N-benzyl-N-methyl-4-[(4-methyl-1,2,4-triazol-3-yl)diazenyl]aniline is CN(Cc1ccccc1)c1ccc(/N=N/c2nncn2C)cc1.
What is the InChIKey of N-benzyl-N-methyl-4-[(4-methyl-1,2,4-triazol-3-yl)diazenyl]aniline?
The InChIKey is JMZNBWGUUOFHQS-XUTLUUPISA-N. The full InChI is InChI=1S/C17H18N6/c1-22(12-14-6-4-3-5-7-14)16-10-8-15(9-11-16)19-21-17-20-18-13-23(17)2/h3-11,13H,12H2,1-2H3/b21-19+.
What are the key properties of N-benzyl-N-methyl-4-[(4-methyl-1,2,4-triazol-3-yl)diazenyl]aniline?
N-benzyl-N-methyl-4-[(4-methyl-1,2,4-triazol-3-yl)diazenyl]aniline has a molecular weight of 306.37 g/mol, XLogP of 3.87, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-methyl-4-[(4-methyl-1,2,4-triazol-3-yl)diazenyl]aniline is sourced from PubChem (CID 22090322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).