3-(1,1-difluoroethyl)-6-[3-(methoxymethyl)-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

C36H39F9N8O4 — CID 142362384

IUPAC3-(1,1-difluoroethyl)-6-[3-(methoxymethyl)-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
SMILESCC.CC.COCc1cc(-c2cn3c(C(C)(F)F)nnc3cn2)ccc1OC(F)(F)F.COCc1cc(-c2cn3c(C(C)F)nnc3cn2)ccc1OC(F)(F)F
InChIInChI=1S/C16H13F5N4O2.C16H14F4N4O2.2C2H6/c1-15(17,18)14-24-23-13-6-22-11(7-25(13)14)9-3-4-12(27-16(19,20)21)10(5-9)8-26-2;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;2*1-2/h3-7H,8H2,1-2H3;3-7,9H,8H2,1-2H3;2*1-2H3
InChIKeyUUYPHPJCDZZOMW-UHFFFAOYSA-N
MW818.74 g/mol
LogP9.87
Rot. Bonds10

About 3-(1,1-difluoroethyl)-6-[3-(methoxymethyl)-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-(1,1-difluoroethyl)-6-[3-(methoxymethyl)-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 (PubChem CID 142362384) has the molecular formula C36H39F9N8O4 and a molecular weight of 818.74 g/mol. Its IUPAC name is 3-(1,1-difluoroethyl)-6-[3-(methoxymethyl)-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.

Molecular Properties

Compound Name3-(1,1-difluoroethyl)-6-[3-(methoxymethyl)-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
PubChem CID142362384
Molecular FormulaC36H39F9N8O4
Molecular Weight818.74 g/mol
Exact Mass818.30
IUPAC Name3-(1,1-difluoroethyl)-6-[3-(methoxymethyl)-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
SMILESCC.CC.COCc1cc(-c2cn3c(C(C)(F)F)nnc3cn2)ccc1OC(F)(F)F.COCc1cc(-c2cn3c(C(C)F)nnc3cn2)ccc1OC(F)(F)F
InChIInChI=1S/C16H13F5N4O2.C16H14F4N4O2.2C2H6/c1-15(17,18)14-24-23-13-6-22-11(7-25(13)14)9-3-4-12(27-16(19,20)21)10(5-9)8-26-2;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;2*1-2/h3-7H,8H2,1-2H3;3-7,9H,8H2,1-2H3;2*1-2H3
InChIKeyUUYPHPJCDZZOMW-UHFFFAOYSA-N
XLogP9.87
TPSA123.08 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500818.74
LogP ≤ 59.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Analyze 3-(1,1-difluoroethyl)-6-[3-(methoxymethyl)-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 with MolForge

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Related Compounds

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1-(2,3-dihydro-benzofuran-5-ylmethyl)-6-(1-methyl-1H-pyrazol-4-yl)-1H-[1,2,3]triazolo[4,5-b]pyrazine
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(8S)-8-(3-tert-butyl-4-methoxyphenyl)-2-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine
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Frequently Asked Questions

What is the IUPAC name of 3-(1,1-difluoroethyl)-6-[3-(methoxymethyl)-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?
The IUPAC name of 3-(1,1-difluoroethyl)-6-[3-(methoxymethyl)-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 (CID 142362384) is 3-(1,1-difluoroethyl)-6-[3-(methoxymethyl)-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.
What is the SMILES notation for 3-(1,1-difluoroethyl)-6-[3-(methoxymethyl)-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?
The canonical SMILES for 3-(1,1-difluoroethyl)-6-[3-(methoxymethyl)-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 is CC.CC.COCc1cc(-c2cn3c(C(C)(F)F)nnc3cn2)ccc1OC(F)(F)F.COCc1cc(-c2cn3c(C(C)F)nnc3cn2)ccc1OC(F)(F)F.
What is the InChIKey of 3-(1,1-difluoroethyl)-6-[3-(methoxymethyl)-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?
The InChIKey is UUYPHPJCDZZOMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13F5N4O2.C16H14F4N4O2.2C2H6/c1-15(17,18)14-24-23-13-6-22-11(7-25(13)14)9-3-4-12(27-16(19,20)21)10(5-9)8-26-2;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;2*1-2/h3-7H,8H2,1-2H3;3-7,9H,8H2,1-2H3;2*1-2H3.
What are the key properties of 3-(1,1-difluoroethyl)-6-[3-(methoxymethyl)-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-(1,1-difluoroethyl)-6-[3-(methoxymethyl)-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 has a molecular weight of 818.74 g/mol, XLogP of 9.87, 10 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,1-difluoroethyl)-6-[3-(methoxymethyl)-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 is sourced from PubChem (CID 142362384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).