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

C12H7Cl2N3O2 — CID 18428770

IUPAC4-(4,5-dichlorobenzotriazol-2-yl)benzene-1,3-diol
SMILESOc1ccc(-n2nc3ccc(Cl)c(Cl)c3n2)c(O)c1
InChIInChI=1S/C12H7Cl2N3O2/c13-7-2-3-8-12(11(7)14)16-17(15-8)9-4-1-6(18)5-10(9)19/h1-5,18-19H
InChIKeyBPHWHDWHPNLVBC-UHFFFAOYSA-N
MW296.11 g/mol
LogP3.14
Rot. Bonds1

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

4-(4,5-dichlorobenzotriazol-2-yl)benzene-1,3-diol (PubChem CID 18428770) has the molecular formula C12H7Cl2N3O2 and a molecular weight of 296.11 g/mol. Its IUPAC name is 4-(4,5-dichlorobenzotriazol-2-yl)benzene-1,3-diol.

Molecular Properties

Compound Name4-(4,5-dichlorobenzotriazol-2-yl)benzene-1,3-diol
PubChem CID18428770
Molecular FormulaC12H7Cl2N3O2
Molecular Weight296.11 g/mol
Exact Mass294.99
IUPAC Name4-(4,5-dichlorobenzotriazol-2-yl)benzene-1,3-diol
SMILESOc1ccc(-n2nc3ccc(Cl)c(Cl)c3n2)c(O)c1
InChIInChI=1S/C12H7Cl2N3O2/c13-7-2-3-8-12(11(7)14)16-17(15-8)9-4-1-6(18)5-10(9)19/h1-5,18-19H
InChIKeyBPHWHDWHPNLVBC-UHFFFAOYSA-N
XLogP3.14
TPSA71.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.11
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(4,5-dichlorobenzotriazol-2-yl)benzene-1,3-diol?
The IUPAC name of 4-(4,5-dichlorobenzotriazol-2-yl)benzene-1,3-diol (CID 18428770) is 4-(4,5-dichlorobenzotriazol-2-yl)benzene-1,3-diol.
What is the SMILES notation for 4-(4,5-dichlorobenzotriazol-2-yl)benzene-1,3-diol?
The canonical SMILES for 4-(4,5-dichlorobenzotriazol-2-yl)benzene-1,3-diol is Oc1ccc(-n2nc3ccc(Cl)c(Cl)c3n2)c(O)c1.
What is the InChIKey of 4-(4,5-dichlorobenzotriazol-2-yl)benzene-1,3-diol?
The InChIKey is BPHWHDWHPNLVBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7Cl2N3O2/c13-7-2-3-8-12(11(7)14)16-17(15-8)9-4-1-6(18)5-10(9)19/h1-5,18-19H.
What are the key properties of 4-(4,5-dichlorobenzotriazol-2-yl)benzene-1,3-diol?
4-(4,5-dichlorobenzotriazol-2-yl)benzene-1,3-diol has a molecular weight of 296.11 g/mol, XLogP of 3.14, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4,5-dichlorobenzotriazol-2-yl)benzene-1,3-diol is sourced from PubChem (CID 18428770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).