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

C28H21BClF12N8O4- — CID 158932870

IUPACcarbanide;6-chloro-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine;methane;[4-(trifluoromethoxy)phenyl]boronic acid;6-[4-(trifluoromethoxy)phenyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine
SMILESC.FC(F)(F)Oc1ccc(-c2ccc3nnc(C(F)(F)F)n3n2)cc1.FC(F)(F)c1nnc2ccc(Cl)nn12.OB(O)c1ccc(OC(F)(F)F)cc1.[CH3-]
InChIInChI=1S/C13H6F6N4O.C7H6BF3O3.C6H2ClF3N4.CH4.CH3/c14-12(15,16)11-21-20-10-6-5-9(22-23(10)11)7-1-3-8(4-2-7)24-13(17,18)19;9-7(10,11)14-6-3-1-5(2-4-6)8(12)13;7-3-1-2-4-11-12-5(6(8,9)10)14(4)13-3;;/h1-6H;1-4,12-13H;1-2H;1H4;1H3/q;;;;-1
InChIKeyJJHBFVBAYVMXIT-UHFFFAOYSA-N
MW807.77 g/mol
LogP6.86
Rot. Bonds4

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

carbanide;6-chloro-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine;methane;[4-(trifluoromethoxy)phenyl]boronic acid;6-[4-(trifluoromethoxy)phenyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine (PubChem CID 158932870) has the molecular formula C28H21BClF12N8O4- and a molecular weight of 807.77 g/mol. Its IUPAC name is carbanide;6-chloro-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine;methane;[4-(trifluoromethoxy)phenyl]boronic acid;6-[4-(trifluoromethoxy)phenyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine.

Molecular Properties

Compound Namecarbanide;6-chloro-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine;methane;[4-(trifluoromethoxy)phenyl]boronic acid;6-[4-(trifluoromethoxy)phenyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine
PubChem CID158932870
Molecular FormulaC28H21BClF12N8O4-
Molecular Weight807.77 g/mol
Exact Mass807.13
IUPAC Namecarbanide;6-chloro-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine;methane;[4-(trifluoromethoxy)phenyl]boronic acid;6-[4-(trifluoromethoxy)phenyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine
SMILESC.FC(F)(F)Oc1ccc(-c2ccc3nnc(C(F)(F)F)n3n2)cc1.FC(F)(F)c1nnc2ccc(Cl)nn12.OB(O)c1ccc(OC(F)(F)F)cc1.[CH3-]
InChIInChI=1S/C13H6F6N4O.C7H6BF3O3.C6H2ClF3N4.CH4.CH3/c14-12(15,16)11-21-20-10-6-5-9(22-23(10)11)7-1-3-8(4-2-7)24-13(17,18)19;9-7(10,11)14-6-3-1-5(2-4-6)8(12)13;7-3-1-2-4-11-12-5(6(8,9)10)14(4)13-3;;/h1-6H;1-4,12-13H;1-2H;1H4;1H3/q;;;;-1
InChIKeyJJHBFVBAYVMXIT-UHFFFAOYSA-N
XLogP6.86
TPSA145.08 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds4
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500807.77
LogP ≤ 56.86
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'}

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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
3-(2,2,2-Trifluoroethyl)-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine
CID 134555550
7-(4-Methoxyphenyl)-2-[5-(4-methoxyphenyl)-3-methylpyrazol-1-yl]-5-methylpyrazolo[1,5-a]pyrimidine
CID 53330827
3-[[(2R)-oxan-2-yl]methyl]-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine
CID 134543541
3-[[(2S)-oxan-2-yl]methyl]-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine
CID 134543672
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
1-(3-chlorobenzyl)-4-(difluoromethyl)-6-(4-methoxyphenyl)-3-methyl-1H-pyrazolo[3,4-b]pyridine
CID 29090015

Frequently Asked Questions

What is the IUPAC name of carbanide;6-chloro-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine;methane;[4-(trifluoromethoxy)phenyl]boronic acid;6-[4-(trifluoromethoxy)phenyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine?
The IUPAC name of carbanide;6-chloro-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine;methane;[4-(trifluoromethoxy)phenyl]boronic acid;6-[4-(trifluoromethoxy)phenyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine (CID 158932870) is carbanide;6-chloro-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine;methane;[4-(trifluoromethoxy)phenyl]boronic acid;6-[4-(trifluoromethoxy)phenyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine.
What is the SMILES notation for carbanide;6-chloro-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine;methane;[4-(trifluoromethoxy)phenyl]boronic acid;6-[4-(trifluoromethoxy)phenyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine?
The canonical SMILES for carbanide;6-chloro-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine;methane;[4-(trifluoromethoxy)phenyl]boronic acid;6-[4-(trifluoromethoxy)phenyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine is C.FC(F)(F)Oc1ccc(-c2ccc3nnc(C(F)(F)F)n3n2)cc1.FC(F)(F)c1nnc2ccc(Cl)nn12.OB(O)c1ccc(OC(F)(F)F)cc1.[CH3-].
What is the InChIKey of carbanide;6-chloro-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine;methane;[4-(trifluoromethoxy)phenyl]boronic acid;6-[4-(trifluoromethoxy)phenyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine?
The InChIKey is JJHBFVBAYVMXIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H6F6N4O.C7H6BF3O3.C6H2ClF3N4.CH4.CH3/c14-12(15,16)11-21-20-10-6-5-9(22-23(10)11)7-1-3-8(4-2-7)24-13(17,18)19;9-7(10,11)14-6-3-1-5(2-4-6)8(12)13;7-3-1-2-4-11-12-5(6(8,9)10)14(4)13-3;;/h1-6H;1-4,12-13H;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;methane;[4-(trifluoromethoxy)phenyl]boronic acid;6-[4-(trifluoromethoxy)phenyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine?
carbanide;6-chloro-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine;methane;[4-(trifluoromethoxy)phenyl]boronic acid;6-[4-(trifluoromethoxy)phenyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine has a molecular weight of 807.77 g/mol, XLogP of 6.86, 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;methane;[4-(trifluoromethoxy)phenyl]boronic acid;6-[4-(trifluoromethoxy)phenyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine is sourced from PubChem (CID 158932870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).