4-[[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]diazenyl]methyl]benzene-1,3-diol

C13H9F3N6O2 — CID 45267801

IUPAC4-[[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]diazenyl]methyl]benzene-1,3-diol
SMILESOc1ccc(C/N=N/c2ccc3nnc(C(F)(F)F)n3n2)c(O)c1
InChIInChI=1S/C13H9F3N6O2/c14-13(15,16)12-20-19-11-4-3-10(21-22(11)12)18-17-6-7-1-2-8(23)5-9(7)24/h1-5,23-24H,6H2/b18-17+
InChIKeyRQYJBNDSCYXUIJ-ISLYRVAYSA-N
MW338.25 g/mol
LogP2.84
Rot. Bonds3

About 4-[[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]diazenyl]methyl]benzene-1,3-diol

4-[[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]diazenyl]methyl]benzene-1,3-diol (PubChem CID 45267801) has the molecular formula C13H9F3N6O2 and a molecular weight of 338.25 g/mol. Its IUPAC name is 4-[[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]diazenyl]methyl]benzene-1,3-diol.

Molecular Properties

Compound Name4-[[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]diazenyl]methyl]benzene-1,3-diol
PubChem CID45267801
Molecular FormulaC13H9F3N6O2
Molecular Weight338.25 g/mol
Exact Mass338.07
IUPAC Name4-[[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]diazenyl]methyl]benzene-1,3-diol
SMILESOc1ccc(C/N=N/c2ccc3nnc(C(F)(F)F)n3n2)c(O)c1
InChIInChI=1S/C13H9F3N6O2/c14-13(15,16)12-20-19-11-4-3-10(21-22(11)12)18-17-6-7-1-2-8(23)5-9(7)24/h1-5,23-24H,6H2/b18-17+
InChIKeyRQYJBNDSCYXUIJ-ISLYRVAYSA-N
XLogP2.84
TPSA108.26 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.25
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]diazenyl]methyl]benzene-1,3-diol?
The IUPAC name of 4-[[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]diazenyl]methyl]benzene-1,3-diol (CID 45267801) is 4-[[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]diazenyl]methyl]benzene-1,3-diol.
What is the SMILES notation for 4-[[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]diazenyl]methyl]benzene-1,3-diol?
The canonical SMILES for 4-[[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]diazenyl]methyl]benzene-1,3-diol is Oc1ccc(C/N=N/c2ccc3nnc(C(F)(F)F)n3n2)c(O)c1.
What is the InChIKey of 4-[[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]diazenyl]methyl]benzene-1,3-diol?
The InChIKey is RQYJBNDSCYXUIJ-ISLYRVAYSA-N. The full InChI is InChI=1S/C13H9F3N6O2/c14-13(15,16)12-20-19-11-4-3-10(21-22(11)12)18-17-6-7-1-2-8(23)5-9(7)24/h1-5,23-24H,6H2/b18-17+.
What are the key properties of 4-[[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]diazenyl]methyl]benzene-1,3-diol?
4-[[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]diazenyl]methyl]benzene-1,3-diol has a molecular weight of 338.25 g/mol, XLogP of 2.84, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]diazenyl]methyl]benzene-1,3-diol is sourced from PubChem (CID 45267801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).