1-[(3,5-dibromophenyl)methyl]-4-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]triazole

C20H17Br2N5O — CID 25125138

IUPAC1-[(3,5-dibromophenyl)methyl]-4-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]triazole
SMILESCOc1cc(-c2cn(Cc3cc(Br)cc(Br)c3)nn2)ccc1-n1cnc(C)c1
InChIInChI=1S/C20H17Br2N5O/c1-13-9-26(12-23-13)19-4-3-15(7-20(19)28-2)18-11-27(25-24-18)10-14-5-16(21)8-17(22)6-14/h3-9,11-12H,10H2,1-2H3
InChIKeyVRZIEXXJAZACPZ-UHFFFAOYSA-N
MW503.20 g/mol
LogP5.02
Rot. Bonds5

About 1-[(3,5-dibromophenyl)methyl]-4-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]triazole

1-[(3,5-dibromophenyl)methyl]-4-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]triazole (PubChem CID 25125138) has the molecular formula C20H17Br2N5O and a molecular weight of 503.20 g/mol. Its IUPAC name is 1-[(3,5-dibromophenyl)methyl]-4-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]triazole.

Molecular Properties

Compound Name1-[(3,5-dibromophenyl)methyl]-4-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]triazole
PubChem CID25125138
Molecular FormulaC20H17Br2N5O
Molecular Weight503.20 g/mol
Exact Mass500.98
IUPAC Name1-[(3,5-dibromophenyl)methyl]-4-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]triazole
SMILESCOc1cc(-c2cn(Cc3cc(Br)cc(Br)c3)nn2)ccc1-n1cnc(C)c1
InChIInChI=1S/C20H17Br2N5O/c1-13-9-26(12-23-13)19-4-3-15(7-20(19)28-2)18-11-27(25-24-18)10-14-5-16(21)8-17(22)6-14/h3-9,11-12H,10H2,1-2H3
InChIKeyVRZIEXXJAZACPZ-UHFFFAOYSA-N
XLogP5.02
TPSA57.76 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.20
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[(3,5-dibromophenyl)methyl]-4-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]triazole?
The IUPAC name of 1-[(3,5-dibromophenyl)methyl]-4-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]triazole (CID 25125138) is 1-[(3,5-dibromophenyl)methyl]-4-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]triazole.
What is the SMILES notation for 1-[(3,5-dibromophenyl)methyl]-4-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]triazole?
The canonical SMILES for 1-[(3,5-dibromophenyl)methyl]-4-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]triazole is COc1cc(-c2cn(Cc3cc(Br)cc(Br)c3)nn2)ccc1-n1cnc(C)c1.
What is the InChIKey of 1-[(3,5-dibromophenyl)methyl]-4-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]triazole?
The InChIKey is VRZIEXXJAZACPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17Br2N5O/c1-13-9-26(12-23-13)19-4-3-15(7-20(19)28-2)18-11-27(25-24-18)10-14-5-16(21)8-17(22)6-14/h3-9,11-12H,10H2,1-2H3.
What are the key properties of 1-[(3,5-dibromophenyl)methyl]-4-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]triazole?
1-[(3,5-dibromophenyl)methyl]-4-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]triazole has a molecular weight of 503.20 g/mol, XLogP of 5.02, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,5-dibromophenyl)methyl]-4-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]triazole is sourced from PubChem (CID 25125138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).