2-[2-(4-bromo-2,6-dichlorophenyl)triazol-4-yl]-1-(2-trimethylsilylethoxymethyl)imidazole-4,5-dicarbonitrile

C19H18BrCl2N7OSi — CID 19778355

IUPAC2-[2-(4-bromo-2,6-dichlorophenyl)triazol-4-yl]-1-(2-trimethylsilylethoxymethyl)imidazole-4,5-dicarbonitrile
SMILESC[Si](C)(C)CCOCn1c(-c2cnn(-c3c(Cl)cc(Br)cc3Cl)n2)nc(C#N)c1C#N
InChIInChI=1S/C19H18BrCl2N7OSi/c1-31(2,3)5-4-30-11-28-17(9-24)15(8-23)26-19(28)16-10-25-29(27-16)18-13(21)6-12(20)7-14(18)22/h6-7,10H,4-5,11H2,1-3H3
InChIKeyLDDQISRHIXBYAK-UHFFFAOYSA-N
MW539.30 g/mol
LogP5.26
Rot. Bonds7

About 2-[2-(4-bromo-2,6-dichlorophenyl)triazol-4-yl]-1-(2-trimethylsilylethoxymethyl)imidazole-4,5-dicarbonitrile

2-[2-(4-bromo-2,6-dichlorophenyl)triazol-4-yl]-1-(2-trimethylsilylethoxymethyl)imidazole-4,5-dicarbonitrile (PubChem CID 19778355) has the molecular formula C19H18BrCl2N7OSi and a molecular weight of 539.30 g/mol. Its IUPAC name is 2-[2-(4-bromo-2,6-dichlorophenyl)triazol-4-yl]-1-(2-trimethylsilylethoxymethyl)imidazole-4,5-dicarbonitrile.

Molecular Properties

Compound Name2-[2-(4-bromo-2,6-dichlorophenyl)triazol-4-yl]-1-(2-trimethylsilylethoxymethyl)imidazole-4,5-dicarbonitrile
PubChem CID19778355
Molecular FormulaC19H18BrCl2N7OSi
Molecular Weight539.30 g/mol
Exact Mass536.99
IUPAC Name2-[2-(4-bromo-2,6-dichlorophenyl)triazol-4-yl]-1-(2-trimethylsilylethoxymethyl)imidazole-4,5-dicarbonitrile
SMILESC[Si](C)(C)CCOCn1c(-c2cnn(-c3c(Cl)cc(Br)cc3Cl)n2)nc(C#N)c1C#N
InChIInChI=1S/C19H18BrCl2N7OSi/c1-31(2,3)5-4-30-11-28-17(9-24)15(8-23)26-19(28)16-10-25-29(27-16)18-13(21)6-12(20)7-14(18)22/h6-7,10H,4-5,11H2,1-3H3
InChIKeyLDDQISRHIXBYAK-UHFFFAOYSA-N
XLogP5.26
TPSA105.34 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.30
LogP ≤ 55.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-bromo-2,6-dichlorophenyl)triazol-4-yl]-1-(2-trimethylsilylethoxymethyl)imidazole-4,5-dicarbonitrile?
The IUPAC name of 2-[2-(4-bromo-2,6-dichlorophenyl)triazol-4-yl]-1-(2-trimethylsilylethoxymethyl)imidazole-4,5-dicarbonitrile (CID 19778355) is 2-[2-(4-bromo-2,6-dichlorophenyl)triazol-4-yl]-1-(2-trimethylsilylethoxymethyl)imidazole-4,5-dicarbonitrile.
What is the SMILES notation for 2-[2-(4-bromo-2,6-dichlorophenyl)triazol-4-yl]-1-(2-trimethylsilylethoxymethyl)imidazole-4,5-dicarbonitrile?
The canonical SMILES for 2-[2-(4-bromo-2,6-dichlorophenyl)triazol-4-yl]-1-(2-trimethylsilylethoxymethyl)imidazole-4,5-dicarbonitrile is C[Si](C)(C)CCOCn1c(-c2cnn(-c3c(Cl)cc(Br)cc3Cl)n2)nc(C#N)c1C#N.
What is the InChIKey of 2-[2-(4-bromo-2,6-dichlorophenyl)triazol-4-yl]-1-(2-trimethylsilylethoxymethyl)imidazole-4,5-dicarbonitrile?
The InChIKey is LDDQISRHIXBYAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18BrCl2N7OSi/c1-31(2,3)5-4-30-11-28-17(9-24)15(8-23)26-19(28)16-10-25-29(27-16)18-13(21)6-12(20)7-14(18)22/h6-7,10H,4-5,11H2,1-3H3.
What are the key properties of 2-[2-(4-bromo-2,6-dichlorophenyl)triazol-4-yl]-1-(2-trimethylsilylethoxymethyl)imidazole-4,5-dicarbonitrile?
2-[2-(4-bromo-2,6-dichlorophenyl)triazol-4-yl]-1-(2-trimethylsilylethoxymethyl)imidazole-4,5-dicarbonitrile has a molecular weight of 539.30 g/mol, XLogP of 5.26, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-bromo-2,6-dichlorophenyl)triazol-4-yl]-1-(2-trimethylsilylethoxymethyl)imidazole-4,5-dicarbonitrile is sourced from PubChem (CID 19778355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).