3-[difluoro(methoxy)methyl]-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyrazine;3-[difluoro(methoxy)methyl]-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine;3-ethyl-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine;3-(2-phenylmethoxyethyl)-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyrazine

C63H46F16N16O7 — CID 163496212

IUPAC3-[difluoro(methoxy)methyl]-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyrazine;3-[difluoro(methoxy)methyl]-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine;3-ethyl-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine;3-(2-phenylmethoxyethyl)-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyrazine
SMILESCCc1nnc2ccc(-c3ccc(OC(F)(F)F)cc3)nn12.COC(F)(F)c1nnc2ccc(-c3ccc(OC(F)(F)F)cc3)nn12.COC(F)(F)c1nnc2cnc(-c3ccc(OC(F)(F)F)cc3)cn12.FC(F)(F)Oc1ccc(-c2cn3c(CCOCc4ccccc4)nnc3cn2)cc1
InChIInChI=1S/C21H17F3N4O2.2C14H9F5N4O2.C14H11F3N4O/c22-21(23,24)30-17-8-6-16(7-9-17)18-13-28-19(26-27-20(28)12-25-18)10-11-29-14-15-4-2-1-3-5-15;1-24-13(15,16)12-22-21-11-6-20-10(7-23(11)12)8-2-4-9(5-3-8)25-14(17,18)19;1-24-13(15,16)12-21-20-11-7-6-10(22-23(11)12)8-2-4-9(5-3-8)25-14(17,18)19;1-2-12-18-19-13-8-7-11(20-21(12)13)9-3-5-10(6-4-9)22-14(15,16)17/h1-9,12-13H,10-11,14H2;2*2-7H,1H3;3-8H,2H2,1H3
InChIKeyCQYDIWIPDADSOY-UHFFFAOYSA-N
MW1443.13 g/mol
LogP14.47
Rot. Bonds18

About 3-[difluoro(methoxy)methyl]-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyrazine;3-[difluoro(methoxy)methyl]-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine;3-ethyl-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine;3-(2-phenylmethoxyethyl)-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyrazine

3-[difluoro(methoxy)methyl]-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyrazine;3-[difluoro(methoxy)methyl]-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine;3-ethyl-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine;3-(2-phenylmethoxyethyl)-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyrazine (PubChem CID 163496212) has the molecular formula C63H46F16N16O7 and a molecular weight of 1443.13 g/mol. Its IUPAC name is 3-[difluoro(methoxy)methyl]-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyrazine;3-[difluoro(methoxy)methyl]-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine;3-ethyl-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine;3-(2-phenylmethoxyethyl)-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyrazine.

Molecular Properties

Compound Name3-[difluoro(methoxy)methyl]-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyrazine;3-[difluoro(methoxy)methyl]-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine;3-ethyl-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine;3-(2-phenylmethoxyethyl)-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyrazine
PubChem CID163496212
Molecular FormulaC63H46F16N16O7
Molecular Weight1443.13 g/mol
Exact Mass1442.35
IUPAC Name3-[difluoro(methoxy)methyl]-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyrazine;3-[difluoro(methoxy)methyl]-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine;3-ethyl-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine;3-(2-phenylmethoxyethyl)-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyrazine
SMILESCCc1nnc2ccc(-c3ccc(OC(F)(F)F)cc3)nn12.COC(F)(F)c1nnc2ccc(-c3ccc(OC(F)(F)F)cc3)nn12.COC(F)(F)c1nnc2cnc(-c3ccc(OC(F)(F)F)cc3)cn12.FC(F)(F)Oc1ccc(-c2cn3c(CCOCc4ccccc4)nnc3cn2)cc1
InChIInChI=1S/C21H17F3N4O2.2C14H9F5N4O2.C14H11F3N4O/c22-21(23,24)30-17-8-6-16(7-9-17)18-13-28-19(26-27-20(28)12-25-18)10-11-29-14-15-4-2-1-3-5-15;1-24-13(15,16)12-22-21-11-6-20-10(7-23(11)12)8-2-4-9(5-3-8)25-14(17,18)19;1-24-13(15,16)12-21-20-11-7-6-10(22-23(11)12)8-2-4-9(5-3-8)25-14(17,18)19;1-2-12-18-19-13-8-7-11(20-21(12)13)9-3-5-10(6-4-9)22-14(15,16)17/h1-9,12-13H,10-11,14H2;2*2-7H,1H3;3-8H,2H2,1H3
InChIKeyCQYDIWIPDADSOY-UHFFFAOYSA-N
XLogP14.47
TPSA236.93 Ų
H-Bond Donors
H-Bond Acceptors23
Rotatable Bonds18
Heavy Atoms102
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001443.13
LogP ≤ 514.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1023

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 3-[difluoro(methoxy)methyl]-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyrazine;3-[difluoro(methoxy)methyl]-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine;3-ethyl-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine;3-(2-phenylmethoxyethyl)-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyrazine with MolForge

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Related Compounds

WO2022090481, Example I-022
CID 163273430
WO2022090481, Example I-030
CID 164514170
(S)-4-(5-(3-fluoro-4-(2-morpholinoethoxy)phenyl)pyrimidin-2-yl)-2-((6-(1-methyl-1H-pyrazol-4-yl)-1H-[1,2,3]triazolo[4,5-b]pyrazin-1-yl)methyl)morpholine
CID 118364799
WO2022090481, Example I-173
CID 163273431
WO2022090481, Example I-040
CID 164514175
WO2022090481, Example I-180
CID 164514238
WO2022090481, Example I-221
CID 164514250
US20230399342, Example 27
CID 170433480
US20230399342, Example 26
CID 170433779
(2R,6S)-2,6-dimethyl-4-[3-[4-(trifluoromethoxy)phenyl]imidazo[1,2-b]pyridazin-6-yl]morpholine
CID 172452621
3-[4-(Difluoromethoxy)phenyl]-5-[(3,4-difluorophenyl)methoxymethyl]-[1,2,4]triazolo[4,3-a]pyrazine
CID 76325855
WO2022090481, Example I-024
CID 163273392

Frequently Asked Questions

What is the IUPAC name of 3-[difluoro(methoxy)methyl]-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyrazine;3-[difluoro(methoxy)methyl]-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine;3-ethyl-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine;3-(2-phenylmethoxyethyl)-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyrazine?
The IUPAC name of 3-[difluoro(methoxy)methyl]-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyrazine;3-[difluoro(methoxy)methyl]-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine;3-ethyl-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine;3-(2-phenylmethoxyethyl)-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyrazine (CID 163496212) is 3-[difluoro(methoxy)methyl]-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyrazine;3-[difluoro(methoxy)methyl]-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine;3-ethyl-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine;3-(2-phenylmethoxyethyl)-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyrazine.
What is the SMILES notation for 3-[difluoro(methoxy)methyl]-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyrazine;3-[difluoro(methoxy)methyl]-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine;3-ethyl-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine;3-(2-phenylmethoxyethyl)-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyrazine?
The canonical SMILES for 3-[difluoro(methoxy)methyl]-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyrazine;3-[difluoro(methoxy)methyl]-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine;3-ethyl-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine;3-(2-phenylmethoxyethyl)-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyrazine is CCc1nnc2ccc(-c3ccc(OC(F)(F)F)cc3)nn12.COC(F)(F)c1nnc2ccc(-c3ccc(OC(F)(F)F)cc3)nn12.COC(F)(F)c1nnc2cnc(-c3ccc(OC(F)(F)F)cc3)cn12.FC(F)(F)Oc1ccc(-c2cn3c(CCOCc4ccccc4)nnc3cn2)cc1.
What is the InChIKey of 3-[difluoro(methoxy)methyl]-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyrazine;3-[difluoro(methoxy)methyl]-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine;3-ethyl-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine;3-(2-phenylmethoxyethyl)-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyrazine?
The InChIKey is CQYDIWIPDADSOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F3N4O2.2C14H9F5N4O2.C14H11F3N4O/c22-21(23,24)30-17-8-6-16(7-9-17)18-13-28-19(26-27-20(28)12-25-18)10-11-29-14-15-4-2-1-3-5-15;1-24-13(15,16)12-22-21-11-6-20-10(7-23(11)12)8-2-4-9(5-3-8)25-14(17,18)19;1-24-13(15,16)12-21-20-11-7-6-10(22-23(11)12)8-2-4-9(5-3-8)25-14(17,18)19;1-2-12-18-19-13-8-7-11(20-21(12)13)9-3-5-10(6-4-9)22-14(15,16)17/h1-9,12-13H,10-11,14H2;2*2-7H,1H3;3-8H,2H2,1H3.
What are the key properties of 3-[difluoro(methoxy)methyl]-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyrazine;3-[difluoro(methoxy)methyl]-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine;3-ethyl-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine;3-(2-phenylmethoxyethyl)-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyrazine?
3-[difluoro(methoxy)methyl]-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyrazine;3-[difluoro(methoxy)methyl]-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine;3-ethyl-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine;3-(2-phenylmethoxyethyl)-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyrazine has a molecular weight of 1443.13 g/mol, XLogP of 14.47, 18 rotatable bonds, 0 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[difluoro(methoxy)methyl]-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyrazine;3-[difluoro(methoxy)methyl]-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine;3-ethyl-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine;3-(2-phenylmethoxyethyl)-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyrazine is sourced from PubChem (CID 163496212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).