2-(azidomethyl)-5-[(3,5-dichlorophenyl)methyl]-1-methyl-4-propan-2-ylimidazole

C15H17Cl2N5 — CID 22130341

IUPAC2-(azidomethyl)-5-[(3,5-dichlorophenyl)methyl]-1-methyl-4-propan-2-ylimidazole
SMILESCC(C)c1nc(CN=[N+]=[N-])n(C)c1Cc1cc(Cl)cc(Cl)c1
InChIInChI=1S/C15H17Cl2N5/c1-9(2)15-13(22(3)14(20-15)8-19-21-18)6-10-4-11(16)7-12(17)5-10/h4-5,7,9H,6,8H2,1-3H3
InChIKeyHXAMQITTZMNDMH-UHFFFAOYSA-N
MW338.24 g/mol
LogP5.25
Rot. Bonds5

About 2-(azidomethyl)-5-[(3,5-dichlorophenyl)methyl]-1-methyl-4-propan-2-ylimidazole

2-(azidomethyl)-5-[(3,5-dichlorophenyl)methyl]-1-methyl-4-propan-2-ylimidazole (PubChem CID 22130341) has the molecular formula C15H17Cl2N5 and a molecular weight of 338.24 g/mol. Its IUPAC name is 2-(azidomethyl)-5-[(3,5-dichlorophenyl)methyl]-1-methyl-4-propan-2-ylimidazole.

Molecular Properties

Compound Name2-(azidomethyl)-5-[(3,5-dichlorophenyl)methyl]-1-methyl-4-propan-2-ylimidazole
PubChem CID22130341
Molecular FormulaC15H17Cl2N5
Molecular Weight338.24 g/mol
Exact Mass337.09
IUPAC Name2-(azidomethyl)-5-[(3,5-dichlorophenyl)methyl]-1-methyl-4-propan-2-ylimidazole
SMILESCC(C)c1nc(CN=[N+]=[N-])n(C)c1Cc1cc(Cl)cc(Cl)c1
InChIInChI=1S/C15H17Cl2N5/c1-9(2)15-13(22(3)14(20-15)8-19-21-18)6-10-4-11(16)7-12(17)5-10/h4-5,7,9H,6,8H2,1-3H3
InChIKeyHXAMQITTZMNDMH-UHFFFAOYSA-N
XLogP5.25
TPSA66.58 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500338.24
LogP ≤ 55.25
H-Bond Donors ≤ 50
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 2-(azidomethyl)-5-[(3,5-dichlorophenyl)methyl]-1-methyl-4-propan-2-ylimidazole?
The IUPAC name of 2-(azidomethyl)-5-[(3,5-dichlorophenyl)methyl]-1-methyl-4-propan-2-ylimidazole (CID 22130341) is 2-(azidomethyl)-5-[(3,5-dichlorophenyl)methyl]-1-methyl-4-propan-2-ylimidazole.
What is the SMILES notation for 2-(azidomethyl)-5-[(3,5-dichlorophenyl)methyl]-1-methyl-4-propan-2-ylimidazole?
The canonical SMILES for 2-(azidomethyl)-5-[(3,5-dichlorophenyl)methyl]-1-methyl-4-propan-2-ylimidazole is CC(C)c1nc(CN=[N+]=[N-])n(C)c1Cc1cc(Cl)cc(Cl)c1.
What is the InChIKey of 2-(azidomethyl)-5-[(3,5-dichlorophenyl)methyl]-1-methyl-4-propan-2-ylimidazole?
The InChIKey is HXAMQITTZMNDMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17Cl2N5/c1-9(2)15-13(22(3)14(20-15)8-19-21-18)6-10-4-11(16)7-12(17)5-10/h4-5,7,9H,6,8H2,1-3H3.
What are the key properties of 2-(azidomethyl)-5-[(3,5-dichlorophenyl)methyl]-1-methyl-4-propan-2-ylimidazole?
2-(azidomethyl)-5-[(3,5-dichlorophenyl)methyl]-1-methyl-4-propan-2-ylimidazole has a molecular weight of 338.24 g/mol, XLogP of 5.25, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(azidomethyl)-5-[(3,5-dichlorophenyl)methyl]-1-methyl-4-propan-2-ylimidazole is sourced from PubChem (CID 22130341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).