4-(5-chlorobenzotriazol-2-yl)benzene-1,3-diol

C12H8ClN3O2 — CID 11219193

IUPAC4-(5-chlorobenzotriazol-2-yl)benzene-1,3-diol
SMILESOc1ccc(-n2nc3ccc(Cl)cc3n2)c(O)c1
InChIInChI=1S/C12H8ClN3O2/c13-7-1-3-9-10(5-7)15-16(14-9)11-4-2-8(17)6-12(11)18/h1-6,17-18H
InChIKeyPDWJJJRPZTZWDE-UHFFFAOYSA-N
MW261.67 g/mol
LogP2.49
Rot. Bonds1

About 4-(5-chlorobenzotriazol-2-yl)benzene-1,3-diol

4-(5-chlorobenzotriazol-2-yl)benzene-1,3-diol (PubChem CID 11219193) has the molecular formula C12H8ClN3O2 and a molecular weight of 261.67 g/mol. Its IUPAC name is 4-(5-chlorobenzotriazol-2-yl)benzene-1,3-diol.

Molecular Properties

Compound Name4-(5-chlorobenzotriazol-2-yl)benzene-1,3-diol
PubChem CID11219193
Molecular FormulaC12H8ClN3O2
Molecular Weight261.67 g/mol
Exact Mass261.03
IUPAC Name4-(5-chlorobenzotriazol-2-yl)benzene-1,3-diol
SMILESOc1ccc(-n2nc3ccc(Cl)cc3n2)c(O)c1
InChIInChI=1S/C12H8ClN3O2/c13-7-1-3-9-10(5-7)15-16(14-9)11-4-2-8(17)6-12(11)18/h1-6,17-18H
InChIKeyPDWJJJRPZTZWDE-UHFFFAOYSA-N
XLogP2.49
TPSA71.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.67
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(5-chlorobenzotriazol-2-yl)benzene-1,3-diol?
The IUPAC name of 4-(5-chlorobenzotriazol-2-yl)benzene-1,3-diol (CID 11219193) is 4-(5-chlorobenzotriazol-2-yl)benzene-1,3-diol.
What is the SMILES notation for 4-(5-chlorobenzotriazol-2-yl)benzene-1,3-diol?
The canonical SMILES for 4-(5-chlorobenzotriazol-2-yl)benzene-1,3-diol is Oc1ccc(-n2nc3ccc(Cl)cc3n2)c(O)c1.
What is the InChIKey of 4-(5-chlorobenzotriazol-2-yl)benzene-1,3-diol?
The InChIKey is PDWJJJRPZTZWDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8ClN3O2/c13-7-1-3-9-10(5-7)15-16(14-9)11-4-2-8(17)6-12(11)18/h1-6,17-18H.
What are the key properties of 4-(5-chlorobenzotriazol-2-yl)benzene-1,3-diol?
4-(5-chlorobenzotriazol-2-yl)benzene-1,3-diol has a molecular weight of 261.67 g/mol, XLogP of 2.49, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-chlorobenzotriazol-2-yl)benzene-1,3-diol is sourced from PubChem (CID 11219193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).