2-(azidomethyl)-1-benzyl-5-(3,5-dichlorophenyl)sulfanyl-4-propan-2-ylimidazole

C20H19Cl2N5S — CID 22130113

IUPAC2-(azidomethyl)-1-benzyl-5-(3,5-dichlorophenyl)sulfanyl-4-propan-2-ylimidazole
SMILESCC(C)c1nc(CN=[N+]=[N-])n(Cc2ccccc2)c1Sc1cc(Cl)cc(Cl)c1
InChIInChI=1S/C20H19Cl2N5S/c1-13(2)19-20(28-17-9-15(21)8-16(22)10-17)27(18(25-19)11-24-26-23)12-14-6-4-3-5-7-14/h3-10,13H,11-12H2,1-2H3
InChIKeyOAQDYGMXGBKHQH-UHFFFAOYSA-N
MW432.38 g/mol
LogP7.32
Rot. Bonds7

About 2-(azidomethyl)-1-benzyl-5-(3,5-dichlorophenyl)sulfanyl-4-propan-2-ylimidazole

2-(azidomethyl)-1-benzyl-5-(3,5-dichlorophenyl)sulfanyl-4-propan-2-ylimidazole (PubChem CID 22130113) has the molecular formula C20H19Cl2N5S and a molecular weight of 432.38 g/mol. Its IUPAC name is 2-(azidomethyl)-1-benzyl-5-(3,5-dichlorophenyl)sulfanyl-4-propan-2-ylimidazole.

Molecular Properties

Compound Name2-(azidomethyl)-1-benzyl-5-(3,5-dichlorophenyl)sulfanyl-4-propan-2-ylimidazole
PubChem CID22130113
Molecular FormulaC20H19Cl2N5S
Molecular Weight432.38 g/mol
Exact Mass431.07
IUPAC Name2-(azidomethyl)-1-benzyl-5-(3,5-dichlorophenyl)sulfanyl-4-propan-2-ylimidazole
SMILESCC(C)c1nc(CN=[N+]=[N-])n(Cc2ccccc2)c1Sc1cc(Cl)cc(Cl)c1
InChIInChI=1S/C20H19Cl2N5S/c1-13(2)19-20(28-17-9-15(21)8-16(22)10-17)27(18(25-19)11-24-26-23)12-14-6-4-3-5-7-14/h3-10,13H,11-12H2,1-2H3
InChIKeyOAQDYGMXGBKHQH-UHFFFAOYSA-N
XLogP7.32
TPSA66.58 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.38
LogP ≤ 57.32
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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Frequently Asked Questions

What is the IUPAC name of 2-(azidomethyl)-1-benzyl-5-(3,5-dichlorophenyl)sulfanyl-4-propan-2-ylimidazole?
The IUPAC name of 2-(azidomethyl)-1-benzyl-5-(3,5-dichlorophenyl)sulfanyl-4-propan-2-ylimidazole (CID 22130113) is 2-(azidomethyl)-1-benzyl-5-(3,5-dichlorophenyl)sulfanyl-4-propan-2-ylimidazole.
What is the SMILES notation for 2-(azidomethyl)-1-benzyl-5-(3,5-dichlorophenyl)sulfanyl-4-propan-2-ylimidazole?
The canonical SMILES for 2-(azidomethyl)-1-benzyl-5-(3,5-dichlorophenyl)sulfanyl-4-propan-2-ylimidazole is CC(C)c1nc(CN=[N+]=[N-])n(Cc2ccccc2)c1Sc1cc(Cl)cc(Cl)c1.
What is the InChIKey of 2-(azidomethyl)-1-benzyl-5-(3,5-dichlorophenyl)sulfanyl-4-propan-2-ylimidazole?
The InChIKey is OAQDYGMXGBKHQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19Cl2N5S/c1-13(2)19-20(28-17-9-15(21)8-16(22)10-17)27(18(25-19)11-24-26-23)12-14-6-4-3-5-7-14/h3-10,13H,11-12H2,1-2H3.
What are the key properties of 2-(azidomethyl)-1-benzyl-5-(3,5-dichlorophenyl)sulfanyl-4-propan-2-ylimidazole?
2-(azidomethyl)-1-benzyl-5-(3,5-dichlorophenyl)sulfanyl-4-propan-2-ylimidazole has a molecular weight of 432.38 g/mol, XLogP of 7.32, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(azidomethyl)-1-benzyl-5-(3,5-dichlorophenyl)sulfanyl-4-propan-2-ylimidazole is sourced from PubChem (CID 22130113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).