3-(1,1-difluoroethyl)-6-[2-fluoro-4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyrazine;3-(1,1-difluoroethyl)-6-[2-methyl-4-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-a]pyrazine;ethane

C33H31F11N8O — CID 142362341

IUPAC3-(1,1-difluoroethyl)-6-[2-fluoro-4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyrazine;3-(1,1-difluoroethyl)-6-[2-methyl-4-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-a]pyrazine;ethane
SMILESCC.CC.CC(F)(F)c1nnc2cnc(-c3ccc(OC(F)(F)F)cc3F)cn12.Cc1cc(C(F)(F)F)ccc1-c1cn2c(C(C)(F)F)nnc2cn1
InChIInChI=1S/C15H11F5N4.C14H8F6N4O.2C2H6/c1-8-5-9(15(18,19)20)3-4-10(8)11-7-24-12(6-21-11)22-23-13(24)14(2,16)17;1-13(16,17)12-23-22-11-5-21-10(6-24(11)12)8-3-2-7(4-9(8)15)25-14(18,19)20;2*1-2/h3-7H,1-2H3;2-6H,1H3;2*1-2H3
InChIKeyIEKZTMOFNOZXSX-UHFFFAOYSA-N
MW764.64 g/mol
LogP10.22
Rot. Bonds5

About 3-(1,1-difluoroethyl)-6-[2-fluoro-4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyrazine;3-(1,1-difluoroethyl)-6-[2-methyl-4-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-a]pyrazine;ethane

3-(1,1-difluoroethyl)-6-[2-fluoro-4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyrazine;3-(1,1-difluoroethyl)-6-[2-methyl-4-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-a]pyrazine;ethane (PubChem CID 142362341) has the molecular formula C33H31F11N8O and a molecular weight of 764.64 g/mol. Its IUPAC name is 3-(1,1-difluoroethyl)-6-[2-fluoro-4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyrazine;3-(1,1-difluoroethyl)-6-[2-methyl-4-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-a]pyrazine;ethane.

Molecular Properties

Compound Name3-(1,1-difluoroethyl)-6-[2-fluoro-4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyrazine;3-(1,1-difluoroethyl)-6-[2-methyl-4-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-a]pyrazine;ethane
PubChem CID142362341
Molecular FormulaC33H31F11N8O
Molecular Weight764.64 g/mol
Exact Mass764.24
IUPAC Name3-(1,1-difluoroethyl)-6-[2-fluoro-4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyrazine;3-(1,1-difluoroethyl)-6-[2-methyl-4-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-a]pyrazine;ethane
SMILESCC.CC.CC(F)(F)c1nnc2cnc(-c3ccc(OC(F)(F)F)cc3F)cn12.Cc1cc(C(F)(F)F)ccc1-c1cn2c(C(C)(F)F)nnc2cn1
InChIInChI=1S/C15H11F5N4.C14H8F6N4O.2C2H6/c1-8-5-9(15(18,19)20)3-4-10(8)11-7-24-12(6-21-11)22-23-13(24)14(2,16)17;1-13(16,17)12-23-22-11-5-21-10(6-24(11)12)8-3-2-7(4-9(8)15)25-14(18,19)20;2*1-2/h3-7H,1-2H3;2-6H,1H3;2*1-2H3
InChIKeyIEKZTMOFNOZXSX-UHFFFAOYSA-N
XLogP10.22
TPSA95.39 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500764.64
LogP ≤ 510.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 3-(1,1-difluoroethyl)-6-[2-fluoro-4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyrazine;3-(1,1-difluoroethyl)-6-[2-methyl-4-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-a]pyrazine;ethane with MolForge

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Related Compounds

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Lmtk3-IN-1
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N-(4-(4-methylpiperazin-1-yl)benzyl)-3-(4-(trifluoromethoxy)phenyl)imidazo[1,2-b]pyridazin-6-amine
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3-(Cyclopropylmethyl)-7-[3-fluoro-4-(2-methylpyridin-4-yl)oxyphenyl]-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine
CID 49801368
(8S)-2-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]-8-[2-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine
CID 49872384
(8R)-2-[(E)-2-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]ethenyl]-8-(3,4,5-trifluorophenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine
CID 57609159
2-(2,3-Difluorophenyl)-5-[[5-[4-propoxy-2-(trifluoromethyl)phenyl]pyrazin-2-yl]methyl]imidazo[4,5-d]pyridazine
CID 57857990
3-(Cyclopropylmethyl)-7-[4-(2,6-dimethylpyridin-4-yl)oxy-3-fluorophenyl]-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine
CID 68109605
6-[4-(Trifluoromethoxy)phenyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyrazine
CID 87178559
2-[2-(2-Methoxyphenyl)imidazo[1,2-a]pyrimidin-7-yl]-5,8-dimethyl-[1,2,4]triazolo[1,5-a]pyrazine
CID 118525854

Frequently Asked Questions

What is the IUPAC name of 3-(1,1-difluoroethyl)-6-[2-fluoro-4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyrazine;3-(1,1-difluoroethyl)-6-[2-methyl-4-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-a]pyrazine;ethane?
The IUPAC name of 3-(1,1-difluoroethyl)-6-[2-fluoro-4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyrazine;3-(1,1-difluoroethyl)-6-[2-methyl-4-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-a]pyrazine;ethane (CID 142362341) is 3-(1,1-difluoroethyl)-6-[2-fluoro-4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyrazine;3-(1,1-difluoroethyl)-6-[2-methyl-4-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-a]pyrazine;ethane.
What is the SMILES notation for 3-(1,1-difluoroethyl)-6-[2-fluoro-4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyrazine;3-(1,1-difluoroethyl)-6-[2-methyl-4-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-a]pyrazine;ethane?
The canonical SMILES for 3-(1,1-difluoroethyl)-6-[2-fluoro-4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyrazine;3-(1,1-difluoroethyl)-6-[2-methyl-4-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-a]pyrazine;ethane is CC.CC.CC(F)(F)c1nnc2cnc(-c3ccc(OC(F)(F)F)cc3F)cn12.Cc1cc(C(F)(F)F)ccc1-c1cn2c(C(C)(F)F)nnc2cn1.
What is the InChIKey of 3-(1,1-difluoroethyl)-6-[2-fluoro-4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyrazine;3-(1,1-difluoroethyl)-6-[2-methyl-4-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-a]pyrazine;ethane?
The InChIKey is IEKZTMOFNOZXSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11F5N4.C14H8F6N4O.2C2H6/c1-8-5-9(15(18,19)20)3-4-10(8)11-7-24-12(6-21-11)22-23-13(24)14(2,16)17;1-13(16,17)12-23-22-11-5-21-10(6-24(11)12)8-3-2-7(4-9(8)15)25-14(18,19)20;2*1-2/h3-7H,1-2H3;2-6H,1H3;2*1-2H3.
What are the key properties of 3-(1,1-difluoroethyl)-6-[2-fluoro-4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyrazine;3-(1,1-difluoroethyl)-6-[2-methyl-4-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-a]pyrazine;ethane?
3-(1,1-difluoroethyl)-6-[2-fluoro-4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyrazine;3-(1,1-difluoroethyl)-6-[2-methyl-4-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-a]pyrazine;ethane has a molecular weight of 764.64 g/mol, XLogP of 10.22, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,1-difluoroethyl)-6-[2-fluoro-4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyrazine;3-(1,1-difluoroethyl)-6-[2-methyl-4-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-a]pyrazine;ethane is sourced from PubChem (CID 142362341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).