2,6-dibromo-4-[(3,5-dibromo-4-hydroxyphenyl)-(1,2,4-triazol-1-yl)methyl]phenol

C15H9Br4N3O2 — CID 21044463

IUPAC2,6-dibromo-4-[(3,5-dibromo-4-hydroxyphenyl)-(1,2,4-triazol-1-yl)methyl]phenol
SMILESOc1c(Br)cc(C(c2cc(Br)c(O)c(Br)c2)n2cncn2)cc1Br
InChIInChI=1S/C15H9Br4N3O2/c16-9-1-7(2-10(17)14(9)23)13(22-6-20-5-21-22)8-3-11(18)15(24)12(19)4-8/h1-6,13,23-24H
InChIKeyUPIZXHFOBWOQRJ-UHFFFAOYSA-N
MW582.87 g/mol
LogP5.38
Rot. Bonds3

About 2,6-dibromo-4-[(3,5-dibromo-4-hydroxyphenyl)-(1,2,4-triazol-1-yl)methyl]phenol

2,6-dibromo-4-[(3,5-dibromo-4-hydroxyphenyl)-(1,2,4-triazol-1-yl)methyl]phenol (PubChem CID 21044463) has the molecular formula C15H9Br4N3O2 and a molecular weight of 582.87 g/mol. Its IUPAC name is 2,6-dibromo-4-[(3,5-dibromo-4-hydroxyphenyl)-(1,2,4-triazol-1-yl)methyl]phenol.

Molecular Properties

Compound Name2,6-dibromo-4-[(3,5-dibromo-4-hydroxyphenyl)-(1,2,4-triazol-1-yl)methyl]phenol
PubChem CID21044463
Molecular FormulaC15H9Br4N3O2
Molecular Weight582.87 g/mol
Exact Mass578.74
IUPAC Name2,6-dibromo-4-[(3,5-dibromo-4-hydroxyphenyl)-(1,2,4-triazol-1-yl)methyl]phenol
SMILESOc1c(Br)cc(C(c2cc(Br)c(O)c(Br)c2)n2cncn2)cc1Br
InChIInChI=1S/C15H9Br4N3O2/c16-9-1-7(2-10(17)14(9)23)13(22-6-20-5-21-22)8-3-11(18)15(24)12(19)4-8/h1-6,13,23-24H
InChIKeyUPIZXHFOBWOQRJ-UHFFFAOYSA-N
XLogP5.38
TPSA71.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.87
LogP ≤ 55.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-[(2-bromophenyl)-(1,2,4-triazol-1-yl)methyl]-2,6-ditert-butylphenol
CID 146170306
1-[(R)-phenyl-(4-phenylphenyl)methyl]-1,2,4-triazole
CID 7429146
[4-[(4-aminoperoxysulfanyloxy-3-bromophenyl)-(1,2,4-triazol-1-yl)methyl]-2-bromophenyl] sulfamate
CID 21044453
1-[bis[4-(nitrosomethyl)phenyl]methyl]-1,2,4-triazole
CID 91266908
4-[(1S)-1-amino-2,2-difluoroethyl]-2,6-dibromophenol
CID 131086526
4-[(4-aminophenyl)-(1,2,4-triazol-1-yl)methyl]benzonitrile
CID 163713823
4-[(4-cyanophenyl)-(1,2,4-triazol-1-yl)methyl]benzoic acid
CID 169442887
1-[(4-chlorophenyl)-(1,2,4-triazol-1-yl)methyl]-1,2,4-triazole
CID 4210279
N-(2-bromo-4-chlorophenyl)-2-(1,2,4-triazol-1-yl)propanamide
CID 81028083
N-(4-bromo-3-iodophenyl)-2-(1,2,4-triazol-1-yl)propanamide
CID 113231155
1-(3-methylbutan-2-yl)-1,2,4-triazole
CID 58125125
CID 11534015
CID 11534015

Frequently Asked Questions

What is the IUPAC name of 2,6-dibromo-4-[(3,5-dibromo-4-hydroxyphenyl)-(1,2,4-triazol-1-yl)methyl]phenol?
The IUPAC name of 2,6-dibromo-4-[(3,5-dibromo-4-hydroxyphenyl)-(1,2,4-triazol-1-yl)methyl]phenol (CID 21044463) is 2,6-dibromo-4-[(3,5-dibromo-4-hydroxyphenyl)-(1,2,4-triazol-1-yl)methyl]phenol.
What is the SMILES notation for 2,6-dibromo-4-[(3,5-dibromo-4-hydroxyphenyl)-(1,2,4-triazol-1-yl)methyl]phenol?
The canonical SMILES for 2,6-dibromo-4-[(3,5-dibromo-4-hydroxyphenyl)-(1,2,4-triazol-1-yl)methyl]phenol is Oc1c(Br)cc(C(c2cc(Br)c(O)c(Br)c2)n2cncn2)cc1Br.
What is the InChIKey of 2,6-dibromo-4-[(3,5-dibromo-4-hydroxyphenyl)-(1,2,4-triazol-1-yl)methyl]phenol?
The InChIKey is UPIZXHFOBWOQRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9Br4N3O2/c16-9-1-7(2-10(17)14(9)23)13(22-6-20-5-21-22)8-3-11(18)15(24)12(19)4-8/h1-6,13,23-24H.
What are the key properties of 2,6-dibromo-4-[(3,5-dibromo-4-hydroxyphenyl)-(1,2,4-triazol-1-yl)methyl]phenol?
2,6-dibromo-4-[(3,5-dibromo-4-hydroxyphenyl)-(1,2,4-triazol-1-yl)methyl]phenol has a molecular weight of 582.87 g/mol, XLogP of 5.38, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dibromo-4-[(3,5-dibromo-4-hydroxyphenyl)-(1,2,4-triazol-1-yl)methyl]phenol is sourced from PubChem (CID 21044463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).