6-(4-azidophenyl)-1,3,5-triazine-2,4-diamine

C9H8N8 — CID 4687475

IUPAC6-(4-azidophenyl)-1,3,5-triazine-2,4-diamine
SMILES[N-]=[N+]=Nc1ccc(-c2nc(N)nc(N)n2)cc1
InChIInChI=1S/C9H8N8/c10-8-13-7(14-9(11)15-8)5-1-3-6(4-2-5)16-17-12/h1-4H,(H4,10,11,13,14,15)
InChIKeyMJDJEGNNKXTOCG-UHFFFAOYSA-N
MW228.22 g/mol
LogP1.64
Rot. Bonds2

About 6-(4-azidophenyl)-1,3,5-triazine-2,4-diamine

6-(4-azidophenyl)-1,3,5-triazine-2,4-diamine (PubChem CID 4687475) has the molecular formula C9H8N8 and a molecular weight of 228.22 g/mol. Its IUPAC name is 6-(4-azidophenyl)-1,3,5-triazine-2,4-diamine.

Molecular Properties

Compound Name6-(4-azidophenyl)-1,3,5-triazine-2,4-diamine
PubChem CID4687475
Molecular FormulaC9H8N8
Molecular Weight228.22 g/mol
Exact Mass228.09
IUPAC Name6-(4-azidophenyl)-1,3,5-triazine-2,4-diamine
SMILES[N-]=[N+]=Nc1ccc(-c2nc(N)nc(N)n2)cc1
InChIInChI=1S/C9H8N8/c10-8-13-7(14-9(11)15-8)5-1-3-6(4-2-5)16-17-12/h1-4H,(H4,10,11,13,14,15)
InChIKeyMJDJEGNNKXTOCG-UHFFFAOYSA-N
XLogP1.64
TPSA139.47 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.22
LogP ≤ 51.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-(4-azidophenyl)-1,3,5-triazine-2,4-diamine?
The IUPAC name of 6-(4-azidophenyl)-1,3,5-triazine-2,4-diamine (CID 4687475) is 6-(4-azidophenyl)-1,3,5-triazine-2,4-diamine.
What is the SMILES notation for 6-(4-azidophenyl)-1,3,5-triazine-2,4-diamine?
The canonical SMILES for 6-(4-azidophenyl)-1,3,5-triazine-2,4-diamine is [N-]=[N+]=Nc1ccc(-c2nc(N)nc(N)n2)cc1.
What is the InChIKey of 6-(4-azidophenyl)-1,3,5-triazine-2,4-diamine?
The InChIKey is MJDJEGNNKXTOCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8N8/c10-8-13-7(14-9(11)15-8)5-1-3-6(4-2-5)16-17-12/h1-4H,(H4,10,11,13,14,15).
What are the key properties of 6-(4-azidophenyl)-1,3,5-triazine-2,4-diamine?
6-(4-azidophenyl)-1,3,5-triazine-2,4-diamine has a molecular weight of 228.22 g/mol, XLogP of 1.64, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-azidophenyl)-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 4687475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).