3-(1,1-difluoroethyl)-6-[2-methyl-4-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine;ethane;6-[3-methyl-4-(trifluoromethoxy)phenyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine

C31H25F11N8O — CID 142362502

IUPAC3-(1,1-difluoroethyl)-6-[2-methyl-4-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine;ethane;6-[3-methyl-4-(trifluoromethoxy)phenyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine
SMILESCC.Cc1cc(-c2ccc3nnc(C(F)(F)F)n3n2)ccc1OC(F)(F)F.Cc1cc(C(F)(F)F)ccc1-c1ccc2nnc(C(C)(F)F)n2n1
InChIInChI=1S/C15H11F5N4.C14H8F6N4O.C2H6/c1-8-7-9(15(18,19)20)3-4-10(8)11-5-6-12-21-22-13(14(2,16)17)24(12)23-11;1-7-6-8(2-4-10(7)25-14(18,19)20)9-3-5-11-21-22-12(13(15,16)17)24(11)23-9;1-2/h3-7H,1-2H3;2-6H,1H3;1-2H3
InChIKeyKWRXOLPUQYZGGK-UHFFFAOYSA-N
MW734.57 g/mol
LogP9.27
Rot. Bonds4

About 3-(1,1-difluoroethyl)-6-[2-methyl-4-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine;ethane;6-[3-methyl-4-(trifluoromethoxy)phenyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine

3-(1,1-difluoroethyl)-6-[2-methyl-4-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine;ethane;6-[3-methyl-4-(trifluoromethoxy)phenyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine (PubChem CID 142362502) has the molecular formula C31H25F11N8O and a molecular weight of 734.57 g/mol. Its IUPAC name is 3-(1,1-difluoroethyl)-6-[2-methyl-4-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine;ethane;6-[3-methyl-4-(trifluoromethoxy)phenyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine.

Molecular Properties

Compound Name3-(1,1-difluoroethyl)-6-[2-methyl-4-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine;ethane;6-[3-methyl-4-(trifluoromethoxy)phenyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine
PubChem CID142362502
Molecular FormulaC31H25F11N8O
Molecular Weight734.57 g/mol
Exact Mass734.20
IUPAC Name3-(1,1-difluoroethyl)-6-[2-methyl-4-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine;ethane;6-[3-methyl-4-(trifluoromethoxy)phenyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine
SMILESCC.Cc1cc(-c2ccc3nnc(C(F)(F)F)n3n2)ccc1OC(F)(F)F.Cc1cc(C(F)(F)F)ccc1-c1ccc2nnc(C(C)(F)F)n2n1
InChIInChI=1S/C15H11F5N4.C14H8F6N4O.C2H6/c1-8-7-9(15(18,19)20)3-4-10(8)11-5-6-12-21-22-13(14(2,16)17)24(12)23-11;1-7-6-8(2-4-10(7)25-14(18,19)20)9-3-5-11-21-22-12(13(15,16)17)24(11)23-9;1-2/h3-7H,1-2H3;2-6H,1H3;1-2H3
InChIKeyKWRXOLPUQYZGGK-UHFFFAOYSA-N
XLogP9.27
TPSA95.39 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500734.57
LogP ≤ 59.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 3-(1,1-difluoroethyl)-6-[2-methyl-4-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine;ethane;6-[3-methyl-4-(trifluoromethoxy)phenyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine with MolForge

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Related Compounds

3,6-Bis(4-methoxyphenyl)-[1,2,4]triazolo[3,4-a]phthalazine
CID 1968501
6-(4-(Trifluoromethoxy)phenyl)-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine
CID 50905973
6-(4-Ethylphenyl)-3-methyl-1-phenyl-4-[2-(trifluoromethoxy)phenyl]pyrazolo[5,4-b]pyridine-5-carbonitrile
CID 156207581
3-(4-Methoxyphenyl)-6-phenyl-[1,2,4]triazolo[3,4-a]phthalazine
CID 1290717
6-(4-Methoxyphenyl)-3-(4-methylphenyl)-[1,2,4]triazolo[3,4-a]phthalazine
CID 1829270
3-[(4-Methoxyphenyl)methyl]-6-phenyl-[1,2,4]triazolo[4,3-b]pyridazine
CID 57691100
6-[4-(Difluoromethoxy)phenyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine
CID 134555452
3-[Chloro(difluoro)methyl]-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine
CID 134555469
1,2,4-Triazolo(3,4-a)phthalazine, 6-(4-methoxyphenyl)-3-(1-pyrrolidinyl)-
CID 3071250
3-(4-Methoxyphenyl)-2-methyl-5-(4-methylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine
CID 16012607
6-(4-Methoxyphenyl)-3-(2-methylphenyl)-[1,2,4]triazolo[3,4-a]phthalazine
CID 1291932
3-(4-Methoxyphenyl)-2-methyl-5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine
CID 2212299

Frequently Asked Questions

What is the IUPAC name of 3-(1,1-difluoroethyl)-6-[2-methyl-4-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine;ethane;6-[3-methyl-4-(trifluoromethoxy)phenyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine?
The IUPAC name of 3-(1,1-difluoroethyl)-6-[2-methyl-4-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine;ethane;6-[3-methyl-4-(trifluoromethoxy)phenyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine (CID 142362502) is 3-(1,1-difluoroethyl)-6-[2-methyl-4-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine;ethane;6-[3-methyl-4-(trifluoromethoxy)phenyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine.
What is the SMILES notation for 3-(1,1-difluoroethyl)-6-[2-methyl-4-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine;ethane;6-[3-methyl-4-(trifluoromethoxy)phenyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine?
The canonical SMILES for 3-(1,1-difluoroethyl)-6-[2-methyl-4-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine;ethane;6-[3-methyl-4-(trifluoromethoxy)phenyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine is CC.Cc1cc(-c2ccc3nnc(C(F)(F)F)n3n2)ccc1OC(F)(F)F.Cc1cc(C(F)(F)F)ccc1-c1ccc2nnc(C(C)(F)F)n2n1.
What is the InChIKey of 3-(1,1-difluoroethyl)-6-[2-methyl-4-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine;ethane;6-[3-methyl-4-(trifluoromethoxy)phenyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine?
The InChIKey is KWRXOLPUQYZGGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11F5N4.C14H8F6N4O.C2H6/c1-8-7-9(15(18,19)20)3-4-10(8)11-5-6-12-21-22-13(14(2,16)17)24(12)23-11;1-7-6-8(2-4-10(7)25-14(18,19)20)9-3-5-11-21-22-12(13(15,16)17)24(11)23-9;1-2/h3-7H,1-2H3;2-6H,1H3;1-2H3.
What are the key properties of 3-(1,1-difluoroethyl)-6-[2-methyl-4-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine;ethane;6-[3-methyl-4-(trifluoromethoxy)phenyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine?
3-(1,1-difluoroethyl)-6-[2-methyl-4-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine;ethane;6-[3-methyl-4-(trifluoromethoxy)phenyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine has a molecular weight of 734.57 g/mol, XLogP of 9.27, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,1-difluoroethyl)-6-[2-methyl-4-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine;ethane;6-[3-methyl-4-(trifluoromethoxy)phenyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine is sourced from PubChem (CID 142362502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).