2-[(2-azido-4-chlorophenyl)methyl]benzotriazole

C13H9ClN6 — CID 45103971

IUPAC2-[(2-azido-4-chlorophenyl)methyl]benzotriazole
SMILES[N-]=[N+]=Nc1cc(Cl)ccc1Cn1nc2ccccc2n1
InChIInChI=1S/C13H9ClN6/c14-10-6-5-9(13(7-10)16-19-15)8-20-17-11-3-1-2-4-12(11)18-20/h1-7H,8H2
InChIKeyVYJYBMVXWJVHGX-UHFFFAOYSA-N
MW284.71 g/mol
LogP4.07
Rot. Bonds3

About 2-[(2-azido-4-chlorophenyl)methyl]benzotriazole

2-[(2-azido-4-chlorophenyl)methyl]benzotriazole (PubChem CID 45103971) has the molecular formula C13H9ClN6 and a molecular weight of 284.71 g/mol. Its IUPAC name is 2-[(2-azido-4-chlorophenyl)methyl]benzotriazole.

Molecular Properties

Compound Name2-[(2-azido-4-chlorophenyl)methyl]benzotriazole
PubChem CID45103971
Molecular FormulaC13H9ClN6
Molecular Weight284.71 g/mol
Exact Mass284.06
IUPAC Name2-[(2-azido-4-chlorophenyl)methyl]benzotriazole
SMILES[N-]=[N+]=Nc1cc(Cl)ccc1Cn1nc2ccccc2n1
InChIInChI=1S/C13H9ClN6/c14-10-6-5-9(13(7-10)16-19-15)8-20-17-11-3-1-2-4-12(11)18-20/h1-7H,8H2
InChIKeyVYJYBMVXWJVHGX-UHFFFAOYSA-N
XLogP4.07
TPSA79.47 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.71
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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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Related Compounds

2-[(2-azidophenyl)methyl]benzotriazole
CID 45103967
1-(2-azido-5-chlorophenyl)-3,5-dimethylpyrazole
CID 12746693
1-[(2,4-dichlorophenyl)methoxy]benzotriazole
CID 682205
2-azido-4-chlorobenzenecarbothioamide
CID 169326578
2-[2-(4-chlorophenyl)ethyl]benzotriazole
CID 134867987
1-(2-azidoethyl)-4-chloro-2-fluorobenzene
CID 151155603
N-[[2-[(2,4-dichlorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]-2-methoxyethanamine
CID 124790090
2-[(2-chlorophenyl)methyl]-4-[(E)-(2,4-dichlorophenyl)methylideneamino]-1,2,4-triazole-3-thione
CID 6900289
2-(4-chlorophenyl)-1-[(2,4-dichlorophenyl)methoxy]benzimidazole
CID 3809277
4-[(2-azidophenyl)methyl]morpholine
CID 151936808
5-azido-3-(2,4-dichlorophenyl)-1H-pyrazole
CID 136926372
1-[(2,4-dichlorophenyl)methyl]-3,5-diphenyl-1,2,4-triazole
CID 3134332

Frequently Asked Questions

What is the IUPAC name of 2-[(2-azido-4-chlorophenyl)methyl]benzotriazole?
The IUPAC name of 2-[(2-azido-4-chlorophenyl)methyl]benzotriazole (CID 45103971) is 2-[(2-azido-4-chlorophenyl)methyl]benzotriazole.
What is the SMILES notation for 2-[(2-azido-4-chlorophenyl)methyl]benzotriazole?
The canonical SMILES for 2-[(2-azido-4-chlorophenyl)methyl]benzotriazole is [N-]=[N+]=Nc1cc(Cl)ccc1Cn1nc2ccccc2n1.
What is the InChIKey of 2-[(2-azido-4-chlorophenyl)methyl]benzotriazole?
The InChIKey is VYJYBMVXWJVHGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9ClN6/c14-10-6-5-9(13(7-10)16-19-15)8-20-17-11-3-1-2-4-12(11)18-20/h1-7H,8H2.
What are the key properties of 2-[(2-azido-4-chlorophenyl)methyl]benzotriazole?
2-[(2-azido-4-chlorophenyl)methyl]benzotriazole has a molecular weight of 284.71 g/mol, XLogP of 4.07, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-azido-4-chlorophenyl)methyl]benzotriazole is sourced from PubChem (CID 45103971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).