6-[4-(difluoromethoxy)phenyl]-3-(1-fluoroethyl)-[1,2,4]triazolo[4,3-a]pyrazine;3-(difluoromethyl)-6-[2-(methoxymethyl)-4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine;ethane

C31H28F8N8O3 — CID 142362333

IUPAC6-[4-(difluoromethoxy)phenyl]-3-(1-fluoroethyl)-[1,2,4]triazolo[4,3-a]pyrazine;3-(difluoromethyl)-6-[2-(methoxymethyl)-4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine;ethane
SMILESCC.CC(F)c1nnc2cnc(-c3ccc(OC(F)F)cc3)cn12.COCc1cc(OC(F)(F)F)ccc1-c1ccc2nnc(C(F)F)n2n1
InChIInChI=1S/C15H11F5N4O2.C14H11F3N4O.C2H6/c1-25-7-8-6-9(26-15(18,19)20)2-3-10(8)11-4-5-12-21-22-14(13(16)17)24(12)23-11;1-8(15)13-20-19-12-6-18-11(7-21(12)13)9-2-4-10(5-3-9)22-14(16)17;1-2/h2-6,13H,7H2,1H3;2-8,14H,1H3;1-2H3
InChIKeyYISZTFMRVONIAM-UHFFFAOYSA-N
MW712.60 g/mol
LogP8.22
Rot. Bonds9

About 6-[4-(difluoromethoxy)phenyl]-3-(1-fluoroethyl)-[1,2,4]triazolo[4,3-a]pyrazine;3-(difluoromethyl)-6-[2-(methoxymethyl)-4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine;ethane

6-[4-(difluoromethoxy)phenyl]-3-(1-fluoroethyl)-[1,2,4]triazolo[4,3-a]pyrazine;3-(difluoromethyl)-6-[2-(methoxymethyl)-4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine;ethane (PubChem CID 142362333) has the molecular formula C31H28F8N8O3 and a molecular weight of 712.60 g/mol. Its IUPAC name is 6-[4-(difluoromethoxy)phenyl]-3-(1-fluoroethyl)-[1,2,4]triazolo[4,3-a]pyrazine;3-(difluoromethyl)-6-[2-(methoxymethyl)-4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine;ethane.

Molecular Properties

Compound Name6-[4-(difluoromethoxy)phenyl]-3-(1-fluoroethyl)-[1,2,4]triazolo[4,3-a]pyrazine;3-(difluoromethyl)-6-[2-(methoxymethyl)-4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine;ethane
PubChem CID142362333
Molecular FormulaC31H28F8N8O3
Molecular Weight712.60 g/mol
Exact Mass712.22
IUPAC Name6-[4-(difluoromethoxy)phenyl]-3-(1-fluoroethyl)-[1,2,4]triazolo[4,3-a]pyrazine;3-(difluoromethyl)-6-[2-(methoxymethyl)-4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine;ethane
SMILESCC.CC(F)c1nnc2cnc(-c3ccc(OC(F)F)cc3)cn12.COCc1cc(OC(F)(F)F)ccc1-c1ccc2nnc(C(F)F)n2n1
InChIInChI=1S/C15H11F5N4O2.C14H11F3N4O.C2H6/c1-25-7-8-6-9(26-15(18,19)20)2-3-10(8)11-4-5-12-21-22-14(13(16)17)24(12)23-11;1-8(15)13-20-19-12-6-18-11(7-21(12)13)9-2-4-10(5-3-9)22-14(16)17;1-2/h2-6,13H,7H2,1H3;2-8,14H,1H3;1-2H3
InChIKeyYISZTFMRVONIAM-UHFFFAOYSA-N
XLogP8.22
TPSA113.85 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms50
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500712.60
LogP ≤ 58.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Analyze 6-[4-(difluoromethoxy)phenyl]-3-(1-fluoroethyl)-[1,2,4]triazolo[4,3-a]pyrazine;3-(difluoromethyl)-6-[2-(methoxymethyl)-4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine;ethane with MolForge

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Related Compounds

Mak-683
CID 121412508
E-2212
CID 46854987
N-[(1-methylpiperidin-4-yl)methyl]-3-[3-(trifluoromethoxy)phenyl]imidazo[1,2-b]pyridazin-6-amine
CID 24795070
Methyl substituted pyrazole, 27
CID 23648674
3-(4-fluoro-3-methoxyphenyl)-7-(2-methyl-4-((1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)phenyl)-2-(pyridin-4-yl)pyrazolo[1,5-a]pyrimidine
CID 46879520
4-(azetidin-1-yl)-5-[5-(4-methoxy-2-methylphenyl)-1-methyl-1H-pyrazol-4-yl]-7-methylimidazo[5,1-f][1,2,4]triazine
CID 68181883
3,6-Bis(4-propan-2-yloxyphenyl)imidazo[1,2-b]pyridazine
CID 134179384
6-(2-Methyl-4-propan-2-yloxyphenyl)-3-(4-propan-2-yloxyphenyl)imidazo[1,2-a]pyridine
CID 134179844
7-cyclohexyl-6-[4-(4-pyridylmethoxy)phenyl]-3-(1H-tetrazol-5-yl)pyrazolo[1,5-a]pyrimidine
CID 15958078
Lmtk3-IN-1
CID 138454301
2-Ethyl-3-(1-methylbutyl)-7-[2-(trifluoromethyl)-4-methoxyphenyl]-3H-imidazo[4,5-b]pyridine
CID 44458682
N-(oxan-4-yl)-3-[3-(trifluoromethoxy)phenyl]imidazo[1,2-b]pyridazin-6-amine
CID 6419809

Frequently Asked Questions

What is the IUPAC name of 6-[4-(difluoromethoxy)phenyl]-3-(1-fluoroethyl)-[1,2,4]triazolo[4,3-a]pyrazine;3-(difluoromethyl)-6-[2-(methoxymethyl)-4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine;ethane?
The IUPAC name of 6-[4-(difluoromethoxy)phenyl]-3-(1-fluoroethyl)-[1,2,4]triazolo[4,3-a]pyrazine;3-(difluoromethyl)-6-[2-(methoxymethyl)-4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine;ethane (CID 142362333) is 6-[4-(difluoromethoxy)phenyl]-3-(1-fluoroethyl)-[1,2,4]triazolo[4,3-a]pyrazine;3-(difluoromethyl)-6-[2-(methoxymethyl)-4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine;ethane.
What is the SMILES notation for 6-[4-(difluoromethoxy)phenyl]-3-(1-fluoroethyl)-[1,2,4]triazolo[4,3-a]pyrazine;3-(difluoromethyl)-6-[2-(methoxymethyl)-4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine;ethane?
The canonical SMILES for 6-[4-(difluoromethoxy)phenyl]-3-(1-fluoroethyl)-[1,2,4]triazolo[4,3-a]pyrazine;3-(difluoromethyl)-6-[2-(methoxymethyl)-4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine;ethane is CC.CC(F)c1nnc2cnc(-c3ccc(OC(F)F)cc3)cn12.COCc1cc(OC(F)(F)F)ccc1-c1ccc2nnc(C(F)F)n2n1.
What is the InChIKey of 6-[4-(difluoromethoxy)phenyl]-3-(1-fluoroethyl)-[1,2,4]triazolo[4,3-a]pyrazine;3-(difluoromethyl)-6-[2-(methoxymethyl)-4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine;ethane?
The InChIKey is YISZTFMRVONIAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11F5N4O2.C14H11F3N4O.C2H6/c1-25-7-8-6-9(26-15(18,19)20)2-3-10(8)11-4-5-12-21-22-14(13(16)17)24(12)23-11;1-8(15)13-20-19-12-6-18-11(7-21(12)13)9-2-4-10(5-3-9)22-14(16)17;1-2/h2-6,13H,7H2,1H3;2-8,14H,1H3;1-2H3.
What are the key properties of 6-[4-(difluoromethoxy)phenyl]-3-(1-fluoroethyl)-[1,2,4]triazolo[4,3-a]pyrazine;3-(difluoromethyl)-6-[2-(methoxymethyl)-4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine;ethane?
6-[4-(difluoromethoxy)phenyl]-3-(1-fluoroethyl)-[1,2,4]triazolo[4,3-a]pyrazine;3-(difluoromethyl)-6-[2-(methoxymethyl)-4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine;ethane has a molecular weight of 712.60 g/mol, XLogP of 8.22, 9 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(difluoromethoxy)phenyl]-3-(1-fluoroethyl)-[1,2,4]triazolo[4,3-a]pyrazine;3-(difluoromethyl)-6-[2-(methoxymethyl)-4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine;ethane is sourced from PubChem (CID 142362333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).