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

C15H12N6 — CID 13125625

IUPAC4-[azido(phenyl)methyl]-5-phenyl-2H-triazole
SMILES[N-]=[N+]=NC(c1ccccc1)c1n[nH]nc1-c1ccccc1
InChIInChI=1S/C15H12N6/c16-20-17-13(11-7-3-1-4-8-11)15-14(18-21-19-15)12-9-5-2-6-10-12/h1-10,13H,(H,18,19,21)
InChIKeyCQJNVFMVMHHDBL-UHFFFAOYSA-N
MW276.30 g/mol
LogP3.87
Rot. Bonds4

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

4-[azido(phenyl)methyl]-5-phenyl-2H-triazole (PubChem CID 13125625) has the molecular formula C15H12N6 and a molecular weight of 276.30 g/mol. Its IUPAC name is 4-[azido(phenyl)methyl]-5-phenyl-2H-triazole.

Molecular Properties

Compound Name4-[azido(phenyl)methyl]-5-phenyl-2H-triazole
PubChem CID13125625
Molecular FormulaC15H12N6
Molecular Weight276.30 g/mol
Exact Mass276.11
IUPAC Name4-[azido(phenyl)methyl]-5-phenyl-2H-triazole
SMILES[N-]=[N+]=NC(c1ccccc1)c1n[nH]nc1-c1ccccc1
InChIInChI=1S/C15H12N6/c16-20-17-13(11-7-3-1-4-8-11)15-14(18-21-19-15)12-9-5-2-6-10-12/h1-10,13H,(H,18,19,21)
InChIKeyCQJNVFMVMHHDBL-UHFFFAOYSA-N
XLogP3.87
TPSA90.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.30
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 4-[azido(phenyl)methyl]-5-phenyl-2H-triazole?
The IUPAC name of 4-[azido(phenyl)methyl]-5-phenyl-2H-triazole (CID 13125625) is 4-[azido(phenyl)methyl]-5-phenyl-2H-triazole.
What is the SMILES notation for 4-[azido(phenyl)methyl]-5-phenyl-2H-triazole?
The canonical SMILES for 4-[azido(phenyl)methyl]-5-phenyl-2H-triazole is [N-]=[N+]=NC(c1ccccc1)c1n[nH]nc1-c1ccccc1.
What is the InChIKey of 4-[azido(phenyl)methyl]-5-phenyl-2H-triazole?
The InChIKey is CQJNVFMVMHHDBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N6/c16-20-17-13(11-7-3-1-4-8-11)15-14(18-21-19-15)12-9-5-2-6-10-12/h1-10,13H,(H,18,19,21).
What are the key properties of 4-[azido(phenyl)methyl]-5-phenyl-2H-triazole?
4-[azido(phenyl)methyl]-5-phenyl-2H-triazole has a molecular weight of 276.30 g/mol, XLogP of 3.87, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[azido(phenyl)methyl]-5-phenyl-2H-triazole is sourced from PubChem (CID 13125625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).