carbanide;6-chloro-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine;[3-fluoro-4-(trifluoromethoxy)phenyl]boronic acid;6-[3-fluoro-4-(trifluoromethoxy)phenyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine;methane

C28H19BClF14N8O4- — CID 158617542

IUPACcarbanide;6-chloro-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine;[3-fluoro-4-(trifluoromethoxy)phenyl]boronic acid;6-[3-fluoro-4-(trifluoromethoxy)phenyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine;methane
SMILESC.FC(F)(F)c1nnc2ccc(Cl)nn12.Fc1cc(-c2ccc3nnc(C(F)(F)F)n3n2)ccc1OC(F)(F)F.OB(O)c1ccc(OC(F)(F)F)c(F)c1.[CH3-]
InChIInChI=1S/C13H5F7N4O.C7H5BF4O3.C6H2ClF3N4.CH4.CH3/c14-7-5-6(1-3-9(7)25-13(18,19)20)8-2-4-10-21-22-11(12(15,16)17)24(10)23-8;9-5-3-4(8(13)14)1-2-6(5)15-7(10,11)12;7-3-1-2-4-11-12-5(6(8,9)10)14(4)13-3;;/h1-5H;1-3,13-14H;1-2H;1H4;1H3/q;;;;-1
InChIKeyHXONWTVVNPLHDF-UHFFFAOYSA-N
MW843.75 g/mol
LogP7.13
Rot. Bonds4

About carbanide;6-chloro-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine;[3-fluoro-4-(trifluoromethoxy)phenyl]boronic acid;6-[3-fluoro-4-(trifluoromethoxy)phenyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine;methane

carbanide;6-chloro-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine;[3-fluoro-4-(trifluoromethoxy)phenyl]boronic acid;6-[3-fluoro-4-(trifluoromethoxy)phenyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine;methane (PubChem CID 158617542) has the molecular formula C28H19BClF14N8O4- and a molecular weight of 843.75 g/mol. Its IUPAC name is carbanide;6-chloro-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine;[3-fluoro-4-(trifluoromethoxy)phenyl]boronic acid;6-[3-fluoro-4-(trifluoromethoxy)phenyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine;methane.

Molecular Properties

Compound Namecarbanide;6-chloro-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine;[3-fluoro-4-(trifluoromethoxy)phenyl]boronic acid;6-[3-fluoro-4-(trifluoromethoxy)phenyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine;methane
PubChem CID158617542
Molecular FormulaC28H19BClF14N8O4-
Molecular Weight843.75 g/mol
Exact Mass843.11
IUPAC Namecarbanide;6-chloro-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine;[3-fluoro-4-(trifluoromethoxy)phenyl]boronic acid;6-[3-fluoro-4-(trifluoromethoxy)phenyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine;methane
SMILESC.FC(F)(F)c1nnc2ccc(Cl)nn12.Fc1cc(-c2ccc3nnc(C(F)(F)F)n3n2)ccc1OC(F)(F)F.OB(O)c1ccc(OC(F)(F)F)c(F)c1.[CH3-]
InChIInChI=1S/C13H5F7N4O.C7H5BF4O3.C6H2ClF3N4.CH4.CH3/c14-7-5-6(1-3-9(7)25-13(18,19)20)8-2-4-10-21-22-11(12(15,16)17)24(10)23-8;9-5-3-4(8(13)14)1-2-6(5)15-7(10,11)12;7-3-1-2-4-11-12-5(6(8,9)10)14(4)13-3;;/h1-5H;1-3,13-14H;1-2H;1H4;1H3/q;;;;-1
InChIKeyHXONWTVVNPLHDF-UHFFFAOYSA-N
XLogP7.13
TPSA145.08 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds4
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500843.75
LogP ≤ 57.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze carbanide;6-chloro-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine;[3-fluoro-4-(trifluoromethoxy)phenyl]boronic acid;6-[3-fluoro-4-(trifluoromethoxy)phenyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine;methane with MolForge

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Related Compounds

3-[Chloro(difluoro)methyl]-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine
CID 134555469
5-{4-[(2-Chlorobenzyl)oxy]phenyl}-2-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine
CID 15991347
2-(4-Chlorophenyl)-5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine
CID 2823450
1-(4-chlorophenyl)-6-(4-methoxyphenyl)-3-methyl-4-(trifluoromethyl)-1H-pyrazolo[3,4-b]pyridine
CID 16471822
4-Chloro-1-(4-fluorophenyl)-6-(4-methoxyphenyl)-3-methylpyrazolo[5,4-d]pyrimidine
CID 155811941
4-[chloro(difluoro)methyl]-6-(4-methoxyphenyl)-3-methyl-1-phenyl-1H-pyrazolo[3,4-b]pyridine
CID 17025804
4-[2-[6-(3,4-Dichlorophenyl)-4-(difluoromethyl)-3-methyl-1H-pyrazolo[3,4-B]pyridin-1-YL]-6-(trifluoromethyl)-4-pyrimidinyl]phenyl methyl ether
CID 19916328
6-(2-Chlorophenyl)-7-(4-chlorophenyl)-3-((2-methoxy-6-(trifluoromethyl)pyridin-3-yl)methyl)-[1,2,4]triazolo[4,3-b]pyridazine
CID 11993398
6-(4-Phenoxyphenyl)-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine
CID 50905536
3-(Difluoromethyl)-6-(4-phenoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazine
CID 50905537
6-(4-Phenoxyphenyl)-3-(2,2,2-trifluoroethyl)-[1,2,4]triazolo[4,3-b]pyridazine
CID 50905541
6-(3-Fluoro-4-methoxyphenyl)-3-(2-methoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazine
CID 53354554

Frequently Asked Questions

What is the IUPAC name of carbanide;6-chloro-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine;[3-fluoro-4-(trifluoromethoxy)phenyl]boronic acid;6-[3-fluoro-4-(trifluoromethoxy)phenyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine;methane?
The IUPAC name of carbanide;6-chloro-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine;[3-fluoro-4-(trifluoromethoxy)phenyl]boronic acid;6-[3-fluoro-4-(trifluoromethoxy)phenyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine;methane (CID 158617542) is carbanide;6-chloro-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine;[3-fluoro-4-(trifluoromethoxy)phenyl]boronic acid;6-[3-fluoro-4-(trifluoromethoxy)phenyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine;methane.
What is the SMILES notation for carbanide;6-chloro-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine;[3-fluoro-4-(trifluoromethoxy)phenyl]boronic acid;6-[3-fluoro-4-(trifluoromethoxy)phenyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine;methane?
The canonical SMILES for carbanide;6-chloro-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine;[3-fluoro-4-(trifluoromethoxy)phenyl]boronic acid;6-[3-fluoro-4-(trifluoromethoxy)phenyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine;methane is C.FC(F)(F)c1nnc2ccc(Cl)nn12.Fc1cc(-c2ccc3nnc(C(F)(F)F)n3n2)ccc1OC(F)(F)F.OB(O)c1ccc(OC(F)(F)F)c(F)c1.[CH3-].
What is the InChIKey of carbanide;6-chloro-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine;[3-fluoro-4-(trifluoromethoxy)phenyl]boronic acid;6-[3-fluoro-4-(trifluoromethoxy)phenyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine;methane?
The InChIKey is HXONWTVVNPLHDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H5F7N4O.C7H5BF4O3.C6H2ClF3N4.CH4.CH3/c14-7-5-6(1-3-9(7)25-13(18,19)20)8-2-4-10-21-22-11(12(15,16)17)24(10)23-8;9-5-3-4(8(13)14)1-2-6(5)15-7(10,11)12;7-3-1-2-4-11-12-5(6(8,9)10)14(4)13-3;;/h1-5H;1-3,13-14H;1-2H;1H4;1H3/q;;;;-1.
What are the key properties of carbanide;6-chloro-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine;[3-fluoro-4-(trifluoromethoxy)phenyl]boronic acid;6-[3-fluoro-4-(trifluoromethoxy)phenyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine;methane?
carbanide;6-chloro-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine;[3-fluoro-4-(trifluoromethoxy)phenyl]boronic acid;6-[3-fluoro-4-(trifluoromethoxy)phenyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine;methane has a molecular weight of 843.75 g/mol, XLogP of 7.13, 4 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for carbanide;6-chloro-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine;[3-fluoro-4-(trifluoromethoxy)phenyl]boronic acid;6-[3-fluoro-4-(trifluoromethoxy)phenyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine;methane is sourced from PubChem (CID 158617542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).