2-bromo-4-[2-[4-[[[1-[2-(3-bromo-4-hydroxyphenyl)ethyl]triazol-4-yl]methylamino]methyl]triazol-1-yl]ethyl]phenol

C22H23Br2N7O2 — CID 129276794

IUPAC2-bromo-4-[2-[4-[[[1-[2-(3-bromo-4-hydroxyphenyl)ethyl]triazol-4-yl]methylamino]methyl]triazol-1-yl]ethyl]phenol
SMILESOc1ccc(CCn2cc(CNCc3cn(CCc4ccc(O)c(Br)c4)nn3)nn2)cc1Br
InChIInChI=1S/C22H23Br2N7O2/c23-19-9-15(1-3-21(19)32)5-7-30-13-17(26-28-30)11-25-12-18-14-31(29-27-18)8-6-16-2-4-22(33)20(24)10-16/h1-4,9-10,13-14,25,32-33H,5-8,11-12H2
InChIKeyCBEAYFHUMXDUEL-UHFFFAOYSA-N
MW577.28 g/mol
LogP3.58
Rot. Bonds10

About 2-bromo-4-[2-[4-[[[1-[2-(3-bromo-4-hydroxyphenyl)ethyl]triazol-4-yl]methylamino]methyl]triazol-1-yl]ethyl]phenol

2-bromo-4-[2-[4-[[[1-[2-(3-bromo-4-hydroxyphenyl)ethyl]triazol-4-yl]methylamino]methyl]triazol-1-yl]ethyl]phenol (PubChem CID 129276794) has the molecular formula C22H23Br2N7O2 and a molecular weight of 577.28 g/mol. Its IUPAC name is 2-bromo-4-[2-[4-[[[1-[2-(3-bromo-4-hydroxyphenyl)ethyl]triazol-4-yl]methylamino]methyl]triazol-1-yl]ethyl]phenol.

Molecular Properties

Compound Name2-bromo-4-[2-[4-[[[1-[2-(3-bromo-4-hydroxyphenyl)ethyl]triazol-4-yl]methylamino]methyl]triazol-1-yl]ethyl]phenol
PubChem CID129276794
Molecular FormulaC22H23Br2N7O2
Molecular Weight577.28 g/mol
Exact Mass575.03
IUPAC Name2-bromo-4-[2-[4-[[[1-[2-(3-bromo-4-hydroxyphenyl)ethyl]triazol-4-yl]methylamino]methyl]triazol-1-yl]ethyl]phenol
SMILESOc1ccc(CCn2cc(CNCc3cn(CCc4ccc(O)c(Br)c4)nn3)nn2)cc1Br
InChIInChI=1S/C22H23Br2N7O2/c23-19-9-15(1-3-21(19)32)5-7-30-13-17(26-28-30)11-25-12-18-14-31(29-27-18)8-6-16-2-4-22(33)20(24)10-16/h1-4,9-10,13-14,25,32-33H,5-8,11-12H2
InChIKeyCBEAYFHUMXDUEL-UHFFFAOYSA-N
XLogP3.58
TPSA113.91 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500577.28
LogP ≤ 53.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-[2-[4-[[[1-[2-(3-bromo-4-hydroxyphenyl)ethyl]triazol-4-yl]methylamino]methyl]triazol-1-yl]ethyl]phenol?
The IUPAC name of 2-bromo-4-[2-[4-[[[1-[2-(3-bromo-4-hydroxyphenyl)ethyl]triazol-4-yl]methylamino]methyl]triazol-1-yl]ethyl]phenol (CID 129276794) is 2-bromo-4-[2-[4-[[[1-[2-(3-bromo-4-hydroxyphenyl)ethyl]triazol-4-yl]methylamino]methyl]triazol-1-yl]ethyl]phenol.
What is the SMILES notation for 2-bromo-4-[2-[4-[[[1-[2-(3-bromo-4-hydroxyphenyl)ethyl]triazol-4-yl]methylamino]methyl]triazol-1-yl]ethyl]phenol?
The canonical SMILES for 2-bromo-4-[2-[4-[[[1-[2-(3-bromo-4-hydroxyphenyl)ethyl]triazol-4-yl]methylamino]methyl]triazol-1-yl]ethyl]phenol is Oc1ccc(CCn2cc(CNCc3cn(CCc4ccc(O)c(Br)c4)nn3)nn2)cc1Br.
What is the InChIKey of 2-bromo-4-[2-[4-[[[1-[2-(3-bromo-4-hydroxyphenyl)ethyl]triazol-4-yl]methylamino]methyl]triazol-1-yl]ethyl]phenol?
The InChIKey is CBEAYFHUMXDUEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23Br2N7O2/c23-19-9-15(1-3-21(19)32)5-7-30-13-17(26-28-30)11-25-12-18-14-31(29-27-18)8-6-16-2-4-22(33)20(24)10-16/h1-4,9-10,13-14,25,32-33H,5-8,11-12H2.
What are the key properties of 2-bromo-4-[2-[4-[[[1-[2-(3-bromo-4-hydroxyphenyl)ethyl]triazol-4-yl]methylamino]methyl]triazol-1-yl]ethyl]phenol?
2-bromo-4-[2-[4-[[[1-[2-(3-bromo-4-hydroxyphenyl)ethyl]triazol-4-yl]methylamino]methyl]triazol-1-yl]ethyl]phenol has a molecular weight of 577.28 g/mol, XLogP of 3.58, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-[2-[4-[[[1-[2-(3-bromo-4-hydroxyphenyl)ethyl]triazol-4-yl]methylamino]methyl]triazol-1-yl]ethyl]phenol is sourced from PubChem (CID 129276794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).