2-nitro-6-[(E)-[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]hydrazinylidene]methyl]phenol

C13H8F3N7O3 — CID 135479859

IUPAC2-nitro-6-[(E)-[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]hydrazinylidene]methyl]phenol
SMILESO=[N+]([O-])c1cccc(/C=N/Nc2ccc3nnc(C(F)(F)F)n3n2)c1O
InChIInChI=1S/C13H8F3N7O3/c14-13(15,16)12-20-19-10-5-4-9(21-22(10)12)18-17-6-7-2-1-3-8(11(7)24)23(25)26/h1-6,24H,(H,18,21)/b17-6+
InChIKeyDPXGUHGQKDAQQN-UBKPWBPPSA-N
MW367.25 g/mol
LogP2.20
Rot. Bonds4

About 2-nitro-6-[(E)-[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]hydrazinylidene]methyl]phenol

2-nitro-6-[(E)-[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]hydrazinylidene]methyl]phenol (PubChem CID 135479859) has the molecular formula C13H8F3N7O3 and a molecular weight of 367.25 g/mol. Its IUPAC name is 2-nitro-6-[(E)-[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]hydrazinylidene]methyl]phenol.

Molecular Properties

Compound Name2-nitro-6-[(E)-[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]hydrazinylidene]methyl]phenol
PubChem CID135479859
Molecular FormulaC13H8F3N7O3
Molecular Weight367.25 g/mol
Exact Mass367.06
IUPAC Name2-nitro-6-[(E)-[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]hydrazinylidene]methyl]phenol
SMILESO=[N+]([O-])c1cccc(/C=N/Nc2ccc3nnc(C(F)(F)F)n3n2)c1O
InChIInChI=1S/C13H8F3N7O3/c14-13(15,16)12-20-19-10-5-4-9(21-22(10)12)18-17-6-7-2-1-3-8(11(7)24)23(25)26/h1-6,24H,(H,18,21)/b17-6+
InChIKeyDPXGUHGQKDAQQN-UBKPWBPPSA-N
XLogP2.20
TPSA130.84 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.25
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-nitro-6-[(E)-[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]hydrazinylidene]methyl]phenol?
The IUPAC name of 2-nitro-6-[(E)-[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]hydrazinylidene]methyl]phenol (CID 135479859) is 2-nitro-6-[(E)-[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]hydrazinylidene]methyl]phenol.
What is the SMILES notation for 2-nitro-6-[(E)-[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]hydrazinylidene]methyl]phenol?
The canonical SMILES for 2-nitro-6-[(E)-[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]hydrazinylidene]methyl]phenol is O=[N+]([O-])c1cccc(/C=N/Nc2ccc3nnc(C(F)(F)F)n3n2)c1O.
What is the InChIKey of 2-nitro-6-[(E)-[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]hydrazinylidene]methyl]phenol?
The InChIKey is DPXGUHGQKDAQQN-UBKPWBPPSA-N. The full InChI is InChI=1S/C13H8F3N7O3/c14-13(15,16)12-20-19-10-5-4-9(21-22(10)12)18-17-6-7-2-1-3-8(11(7)24)23(25)26/h1-6,24H,(H,18,21)/b17-6+.
What are the key properties of 2-nitro-6-[(E)-[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]hydrazinylidene]methyl]phenol?
2-nitro-6-[(E)-[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]hydrazinylidene]methyl]phenol has a molecular weight of 367.25 g/mol, XLogP of 2.20, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-nitro-6-[(E)-[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]hydrazinylidene]methyl]phenol is sourced from PubChem (CID 135479859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).