ethane;3-(1-fluoroethyl)-6-[3-(methoxymethyl)-4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyrazine;3-(oxan-4-yl)-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyrazine

C35H35F7N8O4 — CID 142362436

IUPACethane;3-(1-fluoroethyl)-6-[3-(methoxymethyl)-4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyrazine;3-(oxan-4-yl)-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyrazine
SMILESCC.COCc1cc(-c2cn3c(C(C)F)nnc3cn2)ccc1OC(F)(F)F.FC(F)(F)Oc1ccc(-c2cn3c(C4CCOCC4)nnc3cn2)cc1
InChIInChI=1S/C17H15F3N4O2.C16H14F4N4O2.C2H6/c18-17(19,20)26-13-3-1-11(2-4-13)14-10-24-15(9-21-14)22-23-16(24)12-5-7-25-8-6-12;1-9(17)15-23-22-14-6-21-12(7-24(14)15)10-3-4-13(26-16(18,19)20)11(5-10)8-25-2;1-2/h1-4,9-10,12H,5-8H2;3-7,9H,8H2,1-2H3;1-2H3
InChIKeyGYFGQEKUGXXIOX-UHFFFAOYSA-N
MW764.70 g/mol
LogP8.48
Rot. Bonds8

About ethane;3-(1-fluoroethyl)-6-[3-(methoxymethyl)-4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyrazine;3-(oxan-4-yl)-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyrazine

ethane;3-(1-fluoroethyl)-6-[3-(methoxymethyl)-4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyrazine;3-(oxan-4-yl)-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyrazine (PubChem CID 142362436) has the molecular formula C35H35F7N8O4 and a molecular weight of 764.70 g/mol. Its IUPAC name is ethane;3-(1-fluoroethyl)-6-[3-(methoxymethyl)-4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyrazine;3-(oxan-4-yl)-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyrazine.

Molecular Properties

Compound Nameethane;3-(1-fluoroethyl)-6-[3-(methoxymethyl)-4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyrazine;3-(oxan-4-yl)-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyrazine
PubChem CID142362436
Molecular FormulaC35H35F7N8O4
Molecular Weight764.70 g/mol
Exact Mass764.27
IUPAC Nameethane;3-(1-fluoroethyl)-6-[3-(methoxymethyl)-4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyrazine;3-(oxan-4-yl)-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyrazine
SMILESCC.COCc1cc(-c2cn3c(C(C)F)nnc3cn2)ccc1OC(F)(F)F.FC(F)(F)Oc1ccc(-c2cn3c(C4CCOCC4)nnc3cn2)cc1
InChIInChI=1S/C17H15F3N4O2.C16H14F4N4O2.C2H6/c18-17(19,20)26-13-3-1-11(2-4-13)14-10-24-15(9-21-14)22-23-16(24)12-5-7-25-8-6-12;1-9(17)15-23-22-14-6-21-12(7-24(14)15)10-3-4-13(26-16(18,19)20)11(5-10)8-25-2;1-2/h1-4,9-10,12H,5-8H2;3-7,9H,8H2,1-2H3;1-2H3
InChIKeyGYFGQEKUGXXIOX-UHFFFAOYSA-N
XLogP8.48
TPSA123.08 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500764.70
LogP ≤ 58.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Analyze ethane;3-(1-fluoroethyl)-6-[3-(methoxymethyl)-4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyrazine;3-(oxan-4-yl)-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyrazine with MolForge

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Related Compounds

2-[2-(2-Methoxyphenyl)imidazo[1,2-a]pyrimidin-7-yl]-5,8-dimethyl-[1,2,4]triazolo[1,5-a]pyrazine
CID 118525854
3-(4-Pyridyl)-6-[4-(trifluoromethoxy)phenyl]imidazo[1,2-b]pyridazine
CID 90670260
(8S)-2-[6-methoxy-5-(4-methylimidazol-1-yl)pyridin-2-yl]-8-[2-methoxy-5-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine
CID 68073561
5-[5-[4-(difluoromethoxy)phenyl]-1-methylpyrazol-4-yl]-N-[(4-methoxyphenyl)methyl]-N,7-dimethylimidazo[5,1-f][1,2,4]triazin-4-amine
CID 68181986
6-[1-(difluoromethyl)pyrazol-4-yl]-4-[4-[5-(4-ethoxy-3-methyl-phenyl)-4-methyl-1H-imidazol-2-yl]-1-piperidyl]-7H-pyrrolo[2,3-d]pyrimidine
CID 118413959
US9884868, Example 242''
CID 122510577
US9884868, Example 263''
CID 122510592
US10308652, Example 63
CID 122538415
Pyrido[4',3':4,5]imidazo[1,2-b]pyridazine, 9-[2-(difluoromethoxy)phenyl]-6,7,8,9-tetrahydro-2-(6-methoxy-3-pyridinyl)-
CID 122538422
US11247989, Example 150
CID 132186590
US11247989, Example 156
CID 132186600
6-[2-Methoxy-4-(trifluoromethoxy)phenyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyrazine
CID 134555536

Frequently Asked Questions

What is the IUPAC name of ethane;3-(1-fluoroethyl)-6-[3-(methoxymethyl)-4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyrazine;3-(oxan-4-yl)-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyrazine?
The IUPAC name of ethane;3-(1-fluoroethyl)-6-[3-(methoxymethyl)-4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyrazine;3-(oxan-4-yl)-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyrazine (CID 142362436) is ethane;3-(1-fluoroethyl)-6-[3-(methoxymethyl)-4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyrazine;3-(oxan-4-yl)-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyrazine.
What is the SMILES notation for ethane;3-(1-fluoroethyl)-6-[3-(methoxymethyl)-4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyrazine;3-(oxan-4-yl)-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyrazine?
The canonical SMILES for ethane;3-(1-fluoroethyl)-6-[3-(methoxymethyl)-4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyrazine;3-(oxan-4-yl)-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyrazine is CC.COCc1cc(-c2cn3c(C(C)F)nnc3cn2)ccc1OC(F)(F)F.FC(F)(F)Oc1ccc(-c2cn3c(C4CCOCC4)nnc3cn2)cc1.
What is the InChIKey of ethane;3-(1-fluoroethyl)-6-[3-(methoxymethyl)-4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyrazine;3-(oxan-4-yl)-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyrazine?
The InChIKey is GYFGQEKUGXXIOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15F3N4O2.C16H14F4N4O2.C2H6/c18-17(19,20)26-13-3-1-11(2-4-13)14-10-24-15(9-21-14)22-23-16(24)12-5-7-25-8-6-12;1-9(17)15-23-22-14-6-21-12(7-24(14)15)10-3-4-13(26-16(18,19)20)11(5-10)8-25-2;1-2/h1-4,9-10,12H,5-8H2;3-7,9H,8H2,1-2H3;1-2H3.
What are the key properties of ethane;3-(1-fluoroethyl)-6-[3-(methoxymethyl)-4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyrazine;3-(oxan-4-yl)-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyrazine?
ethane;3-(1-fluoroethyl)-6-[3-(methoxymethyl)-4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyrazine;3-(oxan-4-yl)-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyrazine has a molecular weight of 764.70 g/mol, XLogP of 8.48, 8 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;3-(1-fluoroethyl)-6-[3-(methoxymethyl)-4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyrazine;3-(oxan-4-yl)-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyrazine is sourced from PubChem (CID 142362436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).