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

C31H25F11N8O3 — CID 142362328

IUPAC3-(2,2-difluoropropyl)-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine;ethane;6-[2-methoxy-4-(trifluoromethoxy)phenyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine
SMILESCC.CC(F)(F)Cc1nnc2ccc(-c3ccc(OC(F)(F)F)cc3)nn12.COc1cc(OC(F)(F)F)ccc1-c1ccc2nnc(C(F)(F)F)n2n1
InChIInChI=1S/C15H11F5N4O.C14H8F6N4O2.C2H6/c1-14(16,17)8-13-22-21-12-7-6-11(23-24(12)13)9-2-4-10(5-3-9)25-15(18,19)20;1-25-10-6-7(26-14(18,19)20)2-3-8(10)9-4-5-11-21-22-12(13(15,16)17)24(11)23-9;1-2/h2-7H,8H2,1H3;2-6H,1H3;1-2H3
InChIKeyGKCSUGIXDUEKNQ-UHFFFAOYSA-N
MW766.57 g/mol
LogP8.63
Rot. Bonds7

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

3-(2,2-difluoropropyl)-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine;ethane;6-[2-methoxy-4-(trifluoromethoxy)phenyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine (PubChem CID 142362328) has the molecular formula C31H25F11N8O3 and a molecular weight of 766.57 g/mol. Its IUPAC name is 3-(2,2-difluoropropyl)-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine;ethane;6-[2-methoxy-4-(trifluoromethoxy)phenyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine.

Molecular Properties

Compound Name3-(2,2-difluoropropyl)-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine;ethane;6-[2-methoxy-4-(trifluoromethoxy)phenyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine
PubChem CID142362328
Molecular FormulaC31H25F11N8O3
Molecular Weight766.57 g/mol
Exact Mass766.19
IUPAC Name3-(2,2-difluoropropyl)-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine;ethane;6-[2-methoxy-4-(trifluoromethoxy)phenyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine
SMILESCC.CC(F)(F)Cc1nnc2ccc(-c3ccc(OC(F)(F)F)cc3)nn12.COc1cc(OC(F)(F)F)ccc1-c1ccc2nnc(C(F)(F)F)n2n1
InChIInChI=1S/C15H11F5N4O.C14H8F6N4O2.C2H6/c1-14(16,17)8-13-22-21-12-7-6-11(23-24(12)13)9-2-4-10(5-3-9)25-15(18,19)20;1-25-10-6-7(26-14(18,19)20)2-3-8(10)9-4-5-11-21-22-12(13(15,16)17)24(11)23-9;1-2/h2-7H,8H2,1H3;2-6H,1H3;1-2H3
InChIKeyGKCSUGIXDUEKNQ-UHFFFAOYSA-N
XLogP8.63
TPSA113.85 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms53
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500766.57
LogP ≤ 58.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

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

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Related Compounds

6-(4-(Trifluoromethoxy)phenyl)-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine
CID 50905973
6-(4-Methoxyphenyl)-3-(2,3,4-trimethoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazine
CID 53354666
6-(4-Fluorophenyl)-3-(3,4,5-trimethoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazine
CID 134134170
6-(4-Methoxyphenyl)-3-(3,4,5-trimethoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazine
CID 134153469
6-(4-Methylphenyl)-3-(2,3,4-trimethoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazine
CID 134148275
6-[4-[2-(3,5-Dimethoxyphenyl)ethyl]piperidin-1-yl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine
CID 16605828
6-[4-(Trifluoromethyl)phenyl]-3-(3,4,5-trimethoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazine
CID 134136057
6-(3-Fluoro-4-methoxyphenyl)-3-(3,4,5-trimethoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazine
CID 134154021
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-[2-(2,4-dimethoxyphenyl)-5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl]-N-[3-(trifluoromethyl)phenyl]propanamide
CID 16008628
3-(2,2,2-Trifluoroethyl)-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine
CID 134555550

Frequently Asked Questions

What is the IUPAC name of 3-(2,2-difluoropropyl)-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine;ethane;6-[2-methoxy-4-(trifluoromethoxy)phenyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine?
The IUPAC name of 3-(2,2-difluoropropyl)-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine;ethane;6-[2-methoxy-4-(trifluoromethoxy)phenyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine (CID 142362328) is 3-(2,2-difluoropropyl)-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine;ethane;6-[2-methoxy-4-(trifluoromethoxy)phenyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine.
What is the SMILES notation for 3-(2,2-difluoropropyl)-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine;ethane;6-[2-methoxy-4-(trifluoromethoxy)phenyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine?
The canonical SMILES for 3-(2,2-difluoropropyl)-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine;ethane;6-[2-methoxy-4-(trifluoromethoxy)phenyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine is CC.CC(F)(F)Cc1nnc2ccc(-c3ccc(OC(F)(F)F)cc3)nn12.COc1cc(OC(F)(F)F)ccc1-c1ccc2nnc(C(F)(F)F)n2n1.
What is the InChIKey of 3-(2,2-difluoropropyl)-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine;ethane;6-[2-methoxy-4-(trifluoromethoxy)phenyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine?
The InChIKey is GKCSUGIXDUEKNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11F5N4O.C14H8F6N4O2.C2H6/c1-14(16,17)8-13-22-21-12-7-6-11(23-24(12)13)9-2-4-10(5-3-9)25-15(18,19)20;1-25-10-6-7(26-14(18,19)20)2-3-8(10)9-4-5-11-21-22-12(13(15,16)17)24(11)23-9;1-2/h2-7H,8H2,1H3;2-6H,1H3;1-2H3.
What are the key properties of 3-(2,2-difluoropropyl)-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine;ethane;6-[2-methoxy-4-(trifluoromethoxy)phenyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine?
3-(2,2-difluoropropyl)-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine;ethane;6-[2-methoxy-4-(trifluoromethoxy)phenyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine has a molecular weight of 766.57 g/mol, XLogP of 8.63, 7 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,2-difluoropropyl)-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine;ethane;6-[2-methoxy-4-(trifluoromethoxy)phenyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine is sourced from PubChem (CID 142362328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).