2-methyl-7-[3-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]propyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-one

C18H19F3N6O2 — CID 155945436

IUPAC2-methyl-7-[3-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]propyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-one
SMILESCn1nc2n(c1=O)CCN(CCCc1nc(-c3cccc(C(F)(F)F)c3)no1)C2
InChIInChI=1S/C18H19F3N6O2/c1-25-17(28)27-9-8-26(11-14(27)23-25)7-3-6-15-22-16(24-29-15)12-4-2-5-13(10-12)18(19,20)21/h2,4-5,10H,3,6-9,11H2,1H3
InChIKeyBRLZUJIPHSMUJX-UHFFFAOYSA-N
MW408.38 g/mol
LogP2.10
Rot. Bonds5

About 2-methyl-7-[3-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]propyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-one

2-methyl-7-[3-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]propyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-one (PubChem CID 155945436) has the molecular formula C18H19F3N6O2 and a molecular weight of 408.38 g/mol. Its IUPAC name is 2-methyl-7-[3-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]propyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-one.

Molecular Properties

Compound Name2-methyl-7-[3-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]propyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-one
PubChem CID155945436
Molecular FormulaC18H19F3N6O2
Molecular Weight408.38 g/mol
Exact Mass408.15
IUPAC Name2-methyl-7-[3-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]propyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-one
SMILESCn1nc2n(c1=O)CCN(CCCc1nc(-c3cccc(C(F)(F)F)c3)no1)C2
InChIInChI=1S/C18H19F3N6O2/c1-25-17(28)27-9-8-26(11-14(27)23-25)7-3-6-15-22-16(24-29-15)12-4-2-5-13(10-12)18(19,20)21/h2,4-5,10H,3,6-9,11H2,1H3
InChIKeyBRLZUJIPHSMUJX-UHFFFAOYSA-N
XLogP2.10
TPSA81.98 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.38
LogP ≤ 52.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 2-methyl-7-[3-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]propyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-one with MolForge

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Related Compounds

5-[3-[(3R,5R)-3,5-dimethylpiperidin-1-yl]propyl]-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
CID 97022831
4-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]butan-1-ol
CID 79191685
3-phenyl-5-[3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]propyl]-1,2,4-oxadiazole
CID 52544370
3-thiophen-2-yl-5-[3-[5-[3-(trifluoromethyl)phenyl]tetrazol-2-yl]propyl]-1,2,4-oxadiazole
CID 55409485
5-[[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]methyl]-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
CID 24680085
(2R,6R)-2,6-dimethyl-4-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]morpholine
CID 30136383
1,1-difluoro-3-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]propan-2-one
CID 63346960
5-[3-(4,7-diethyl-1,4,7-triazonan-1-yl)propyl]-3-phenyl-1,2,4-oxadiazole
CID 166258341
3-(1-methylpyrazol-4-yl)-1-[4-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]propan-1-one
CID 52694220
5-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
CID 46558716
(2S)-2-methyl-4-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]morpholine
CID 30138548
5-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
CID 41328061

Frequently Asked Questions

What is the IUPAC name of 2-methyl-7-[3-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]propyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-one?
The IUPAC name of 2-methyl-7-[3-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]propyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-one (CID 155945436) is 2-methyl-7-[3-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]propyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-one.
What is the SMILES notation for 2-methyl-7-[3-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]propyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-one?
The canonical SMILES for 2-methyl-7-[3-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]propyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-one is Cn1nc2n(c1=O)CCN(CCCc1nc(-c3cccc(C(F)(F)F)c3)no1)C2.
What is the InChIKey of 2-methyl-7-[3-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]propyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-one?
The InChIKey is BRLZUJIPHSMUJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19F3N6O2/c1-25-17(28)27-9-8-26(11-14(27)23-25)7-3-6-15-22-16(24-29-15)12-4-2-5-13(10-12)18(19,20)21/h2,4-5,10H,3,6-9,11H2,1H3.
What are the key properties of 2-methyl-7-[3-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]propyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-one?
2-methyl-7-[3-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]propyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-one has a molecular weight of 408.38 g/mol, XLogP of 2.10, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-7-[3-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]propyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-one is sourced from PubChem (CID 155945436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).