4-[azido-(3-nitrophenyl)methyl]-5-phenyl-2H-triazole

C15H11N7O2 — CID 13125626

IUPAC4-[azido-(3-nitrophenyl)methyl]-5-phenyl-2H-triazole
SMILES[N-]=[N+]=NC(c1cccc([N+](=O)[O-])c1)c1n[nH]nc1-c1ccccc1
InChIInChI=1S/C15H11N7O2/c16-20-17-14(11-7-4-8-12(9-11)22(23)24)15-13(18-21-19-15)10-5-2-1-3-6-10/h1-9,14H,(H,18,19,21)
InChIKeyFXDDUABGKCHJHP-UHFFFAOYSA-N
MW321.30 g/mol
LogP3.78
Rot. Bonds5

About 4-[azido-(3-nitrophenyl)methyl]-5-phenyl-2H-triazole

4-[azido-(3-nitrophenyl)methyl]-5-phenyl-2H-triazole (PubChem CID 13125626) has the molecular formula C15H11N7O2 and a molecular weight of 321.30 g/mol. Its IUPAC name is 4-[azido-(3-nitrophenyl)methyl]-5-phenyl-2H-triazole.

Molecular Properties

Compound Name4-[azido-(3-nitrophenyl)methyl]-5-phenyl-2H-triazole
PubChem CID13125626
Molecular FormulaC15H11N7O2
Molecular Weight321.30 g/mol
Exact Mass321.10
IUPAC Name4-[azido-(3-nitrophenyl)methyl]-5-phenyl-2H-triazole
SMILES[N-]=[N+]=NC(c1cccc([N+](=O)[O-])c1)c1n[nH]nc1-c1ccccc1
InChIInChI=1S/C15H11N7O2/c16-20-17-14(11-7-4-8-12(9-11)22(23)24)15-13(18-21-19-15)10-5-2-1-3-6-10/h1-9,14H,(H,18,19,21)
InChIKeyFXDDUABGKCHJHP-UHFFFAOYSA-N
XLogP3.78
TPSA133.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.30
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[azido-(3-nitrophenyl)methyl]-5-phenyl-2H-triazole?
The IUPAC name of 4-[azido-(3-nitrophenyl)methyl]-5-phenyl-2H-triazole (CID 13125626) is 4-[azido-(3-nitrophenyl)methyl]-5-phenyl-2H-triazole.
What is the SMILES notation for 4-[azido-(3-nitrophenyl)methyl]-5-phenyl-2H-triazole?
The canonical SMILES for 4-[azido-(3-nitrophenyl)methyl]-5-phenyl-2H-triazole is [N-]=[N+]=NC(c1cccc([N+](=O)[O-])c1)c1n[nH]nc1-c1ccccc1.
What is the InChIKey of 4-[azido-(3-nitrophenyl)methyl]-5-phenyl-2H-triazole?
The InChIKey is FXDDUABGKCHJHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11N7O2/c16-20-17-14(11-7-4-8-12(9-11)22(23)24)15-13(18-21-19-15)10-5-2-1-3-6-10/h1-9,14H,(H,18,19,21).
What are the key properties of 4-[azido-(3-nitrophenyl)methyl]-5-phenyl-2H-triazole?
4-[azido-(3-nitrophenyl)methyl]-5-phenyl-2H-triazole has a molecular weight of 321.30 g/mol, XLogP of 3.78, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[azido-(3-nitrophenyl)methyl]-5-phenyl-2H-triazole is sourced from PubChem (CID 13125626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).