2-(5-bromobenzotriazol-2-yl)benzene-1,3,5-triol

C12H8BrN3O3 — CID 18428765

IUPAC2-(5-bromobenzotriazol-2-yl)benzene-1,3,5-triol
SMILESOc1cc(O)c(-n2nc3ccc(Br)cc3n2)c(O)c1
InChIInChI=1S/C12H8BrN3O3/c13-6-1-2-8-9(3-6)15-16(14-8)12-10(18)4-7(17)5-11(12)19/h1-5,17-19H
InChIKeyLINWQJYVLPPWSY-UHFFFAOYSA-N
MW322.12 g/mol
LogP2.30
Rot. Bonds1

About 2-(5-bromobenzotriazol-2-yl)benzene-1,3,5-triol

2-(5-bromobenzotriazol-2-yl)benzene-1,3,5-triol (PubChem CID 18428765) has the molecular formula C12H8BrN3O3 and a molecular weight of 322.12 g/mol. Its IUPAC name is 2-(5-bromobenzotriazol-2-yl)benzene-1,3,5-triol.

Molecular Properties

Compound Name2-(5-bromobenzotriazol-2-yl)benzene-1,3,5-triol
PubChem CID18428765
Molecular FormulaC12H8BrN3O3
Molecular Weight322.12 g/mol
Exact Mass320.97
IUPAC Name2-(5-bromobenzotriazol-2-yl)benzene-1,3,5-triol
SMILESOc1cc(O)c(-n2nc3ccc(Br)cc3n2)c(O)c1
InChIInChI=1S/C12H8BrN3O3/c13-6-1-2-8-9(3-6)15-16(14-8)12-10(18)4-7(17)5-11(12)19/h1-5,17-19H
InChIKeyLINWQJYVLPPWSY-UHFFFAOYSA-N
XLogP2.30
TPSA91.40 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.12
LogP ≤ 52.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(5-bromobenzotriazol-2-yl)benzene-1,3,5-triol?
The IUPAC name of 2-(5-bromobenzotriazol-2-yl)benzene-1,3,5-triol (CID 18428765) is 2-(5-bromobenzotriazol-2-yl)benzene-1,3,5-triol.
What is the SMILES notation for 2-(5-bromobenzotriazol-2-yl)benzene-1,3,5-triol?
The canonical SMILES for 2-(5-bromobenzotriazol-2-yl)benzene-1,3,5-triol is Oc1cc(O)c(-n2nc3ccc(Br)cc3n2)c(O)c1.
What is the InChIKey of 2-(5-bromobenzotriazol-2-yl)benzene-1,3,5-triol?
The InChIKey is LINWQJYVLPPWSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8BrN3O3/c13-6-1-2-8-9(3-6)15-16(14-8)12-10(18)4-7(17)5-11(12)19/h1-5,17-19H.
What are the key properties of 2-(5-bromobenzotriazol-2-yl)benzene-1,3,5-triol?
2-(5-bromobenzotriazol-2-yl)benzene-1,3,5-triol has a molecular weight of 322.12 g/mol, XLogP of 2.30, 1 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-bromobenzotriazol-2-yl)benzene-1,3,5-triol is sourced from PubChem (CID 18428765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).