5-[5-(2-bromophenyl)-4H-imidazol-2-yl]-1-(pyridin-4-ylmethyl)benzotriazole

C21H15BrN6 — CID 168858185

IUPAC5-[5-(2-bromophenyl)-4H-imidazol-2-yl]-1-(pyridin-4-ylmethyl)benzotriazole
SMILESBrc1ccccc1C1=NC(c2ccc3c(c2)nnn3Cc2ccncc2)=NC1
InChIInChI=1S/C21H15BrN6/c22-17-4-2-1-3-16(17)19-12-24-21(25-19)15-5-6-20-18(11-15)26-27-28(20)13-14-7-9-23-10-8-14/h1-11H,12-13H2
InChIKeyBNJJRJMZTXCFGB-UHFFFAOYSA-N
MW431.30 g/mol
LogP3.89
Rot. Bonds4

About 5-[5-(2-bromophenyl)-4H-imidazol-2-yl]-1-(pyridin-4-ylmethyl)benzotriazole

5-[5-(2-bromophenyl)-4H-imidazol-2-yl]-1-(pyridin-4-ylmethyl)benzotriazole (PubChem CID 168858185) has the molecular formula C21H15BrN6 and a molecular weight of 431.30 g/mol. Its IUPAC name is 5-[5-(2-bromophenyl)-4H-imidazol-2-yl]-1-(pyridin-4-ylmethyl)benzotriazole.

Molecular Properties

Compound Name5-[5-(2-bromophenyl)-4H-imidazol-2-yl]-1-(pyridin-4-ylmethyl)benzotriazole
PubChem CID168858185
Molecular FormulaC21H15BrN6
Molecular Weight431.30 g/mol
Exact Mass430.05
IUPAC Name5-[5-(2-bromophenyl)-4H-imidazol-2-yl]-1-(pyridin-4-ylmethyl)benzotriazole
SMILESBrc1ccccc1C1=NC(c2ccc3c(c2)nnn3Cc2ccncc2)=NC1
InChIInChI=1S/C21H15BrN6/c22-17-4-2-1-3-16(17)19-12-24-21(25-19)15-5-6-20-18(11-15)26-27-28(20)13-14-7-9-23-10-8-14/h1-11H,12-13H2
InChIKeyBNJJRJMZTXCFGB-UHFFFAOYSA-N
XLogP3.89
TPSA68.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.30
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[5-(2-bromophenyl)-4H-imidazol-2-yl]-1-(pyridin-4-ylmethyl)benzotriazole?
The IUPAC name of 5-[5-(2-bromophenyl)-4H-imidazol-2-yl]-1-(pyridin-4-ylmethyl)benzotriazole (CID 168858185) is 5-[5-(2-bromophenyl)-4H-imidazol-2-yl]-1-(pyridin-4-ylmethyl)benzotriazole.
What is the SMILES notation for 5-[5-(2-bromophenyl)-4H-imidazol-2-yl]-1-(pyridin-4-ylmethyl)benzotriazole?
The canonical SMILES for 5-[5-(2-bromophenyl)-4H-imidazol-2-yl]-1-(pyridin-4-ylmethyl)benzotriazole is Brc1ccccc1C1=NC(c2ccc3c(c2)nnn3Cc2ccncc2)=NC1.
What is the InChIKey of 5-[5-(2-bromophenyl)-4H-imidazol-2-yl]-1-(pyridin-4-ylmethyl)benzotriazole?
The InChIKey is BNJJRJMZTXCFGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15BrN6/c22-17-4-2-1-3-16(17)19-12-24-21(25-19)15-5-6-20-18(11-15)26-27-28(20)13-14-7-9-23-10-8-14/h1-11H,12-13H2.
What are the key properties of 5-[5-(2-bromophenyl)-4H-imidazol-2-yl]-1-(pyridin-4-ylmethyl)benzotriazole?
5-[5-(2-bromophenyl)-4H-imidazol-2-yl]-1-(pyridin-4-ylmethyl)benzotriazole has a molecular weight of 431.30 g/mol, XLogP of 3.89, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-(2-bromophenyl)-4H-imidazol-2-yl]-1-(pyridin-4-ylmethyl)benzotriazole is sourced from PubChem (CID 168858185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).