3-amino-1-[3-(trifluoromethyl)-5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-4-(2,4,5-trifluorophenyl)but-2-en-1-one

Compound number:
MolPort-039-070-085
CAS number: 767340-03-4; 847445-81-2
IUPAC:
3-amino-1-[3-(trifluoromethyl)-5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-4-(2,4,5-trifluorophenyl)but-2-en-1-one
IUPAC traditional:
3-amino-1-[3-(trifluoromethyl)-5H,6H,8H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-4-(2,4,5-trifluorophenyl)but-2-en-1-one
SMILES:
NC(Cc1cc(F)c(F)cc1F)=CC(=O)N1CCn2c(C1)nnc2C(F)(F)F |w:12.13|
InChI key:
RLSFDUAUKXKPCZ-UHFFFAOYSA-N
Molecular formula:
C16H13F6N5O
Molecular weight: 405.304
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Compound Identifiers
Compound number: MolPort-039-070-085
CAS number: 767340-03-4; 847445-81-2

Names, Synonyms and 3rd Party Identifiers
Name: ZINC000022065544
ZINC000100019056
MFCD12031551
MFCD18379584
1,2,4-Triazolo[4,3-a]pyrazine,7-[(2Z)-3-amino-1-oxo-4-(2,4,5-trifluorophenyl)-2-butenyl]-5,6,7,8-tetrahydro-3-(trifluoromethyl)-
(2Z)-4-Oxo-4-[3-(trifluoromethyl)-5,6-dihydro[1,2,4]triazolo[4,3-a]pyrazine-7(8H)-yl]-1-(2,4,5-trifluorophenyl)but-2-en-2-amine
3-Amino-1-(3-(trifluoromethyl)-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-7(8H)-yl)-4-(2,4,5-trifluorophenyl)but-2-en-1-one

InChI
InChI: 1S/C16H13F6N5O/c17-10-6-12(19)11(18)4-8(10)3-9(23)5-14(28)26-1-2-27-13(7-26)24-25-15(27)16(20,21)22/h4-6H,1-3,7,23H2
InChI key: RLSFDUAUKXKPCZ-UHFFFAOYSA-N

Calculated Properties
Molecular formula: C16H13F6N5O
Molecular weight: 405.304

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2019 MolPort, v3.16, release date 11-09-2019 16:00 (+0200). All rights reserved.
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