4-[(2,4-dimethyl-1,2,4-triazol-4-ium-3-yl)diazenyl]-N-(4-fluorophenyl)aniline

C16H16FN6+ — CID 58992145

IUPAC4-[(2,4-dimethyl-1,2,4-triazol-4-ium-3-yl)diazenyl]-N-(4-fluorophenyl)aniline
SMILESCn1nc[n+](C)c1/N=N/c1ccc(Nc2ccc(F)cc2)cc1
InChIInChI=1S/C16H15FN6/c1-22-11-18-23(2)16(22)21-20-15-9-7-14(8-10-15)19-13-5-3-12(17)4-6-13/h3-11H,1-2H3/p+1
InChIKeyNNPRCTUGSSBFBQ-UHFFFAOYSA-O
MW311.34 g/mol
LogP3.54
Rot. Bonds4

About 4-[(2,4-dimethyl-1,2,4-triazol-4-ium-3-yl)diazenyl]-N-(4-fluorophenyl)aniline

4-[(2,4-dimethyl-1,2,4-triazol-4-ium-3-yl)diazenyl]-N-(4-fluorophenyl)aniline (PubChem CID 58992145) has the molecular formula C16H16FN6+ and a molecular weight of 311.34 g/mol. Its IUPAC name is 4-[(2,4-dimethyl-1,2,4-triazol-4-ium-3-yl)diazenyl]-N-(4-fluorophenyl)aniline.

Molecular Properties

Compound Name4-[(2,4-dimethyl-1,2,4-triazol-4-ium-3-yl)diazenyl]-N-(4-fluorophenyl)aniline
PubChem CID58992145
Molecular FormulaC16H16FN6+
Molecular Weight311.34 g/mol
Exact Mass311.14
IUPAC Name4-[(2,4-dimethyl-1,2,4-triazol-4-ium-3-yl)diazenyl]-N-(4-fluorophenyl)aniline
SMILESCn1nc[n+](C)c1/N=N/c1ccc(Nc2ccc(F)cc2)cc1
InChIInChI=1S/C16H15FN6/c1-22-11-18-23(2)16(22)21-20-15-9-7-14(8-10-15)19-13-5-3-12(17)4-6-13/h3-11H,1-2H3/p+1
InChIKeyNNPRCTUGSSBFBQ-UHFFFAOYSA-O
XLogP3.54
TPSA58.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.34
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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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Frequently Asked Questions

What is the IUPAC name of 4-[(2,4-dimethyl-1,2,4-triazol-4-ium-3-yl)diazenyl]-N-(4-fluorophenyl)aniline?
The IUPAC name of 4-[(2,4-dimethyl-1,2,4-triazol-4-ium-3-yl)diazenyl]-N-(4-fluorophenyl)aniline (CID 58992145) is 4-[(2,4-dimethyl-1,2,4-triazol-4-ium-3-yl)diazenyl]-N-(4-fluorophenyl)aniline.
What is the SMILES notation for 4-[(2,4-dimethyl-1,2,4-triazol-4-ium-3-yl)diazenyl]-N-(4-fluorophenyl)aniline?
The canonical SMILES for 4-[(2,4-dimethyl-1,2,4-triazol-4-ium-3-yl)diazenyl]-N-(4-fluorophenyl)aniline is Cn1nc[n+](C)c1/N=N/c1ccc(Nc2ccc(F)cc2)cc1.
What is the InChIKey of 4-[(2,4-dimethyl-1,2,4-triazol-4-ium-3-yl)diazenyl]-N-(4-fluorophenyl)aniline?
The InChIKey is NNPRCTUGSSBFBQ-UHFFFAOYSA-O. The full InChI is InChI=1S/C16H15FN6/c1-22-11-18-23(2)16(22)21-20-15-9-7-14(8-10-15)19-13-5-3-12(17)4-6-13/h3-11H,1-2H3/p+1.
What are the key properties of 4-[(2,4-dimethyl-1,2,4-triazol-4-ium-3-yl)diazenyl]-N-(4-fluorophenyl)aniline?
4-[(2,4-dimethyl-1,2,4-triazol-4-ium-3-yl)diazenyl]-N-(4-fluorophenyl)aniline has a molecular weight of 311.34 g/mol, XLogP of 3.54, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,4-dimethyl-1,2,4-triazol-4-ium-3-yl)diazenyl]-N-(4-fluorophenyl)aniline is sourced from PubChem (CID 58992145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).