3-methyl-1-phenyl-3-[1-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]triazol-4-yl]butan-1-one

C23H20F3N5O2 — CID 159877141

IUPAC3-methyl-1-phenyl-3-[1-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]triazol-4-yl]butan-1-one
SMILESCC(C)(CC(=O)c1ccccc1)c1cn(Cc2ccc(-c3noc(C(F)(F)F)n3)cc2)nn1
InChIInChI=1S/C23H20F3N5O2/c1-22(2,12-18(32)16-6-4-3-5-7-16)19-14-31(30-28-19)13-15-8-10-17(11-9-15)20-27-21(33-29-20)23(24,25)26/h3-11,14H,12-13H2,1-2H3
InChIKeyNTAYFXMOIZNEEY-UHFFFAOYSA-N
MW455.44 g/mol
LogP4.95
Rot. Bonds7

About 3-methyl-1-phenyl-3-[1-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]triazol-4-yl]butan-1-one

3-methyl-1-phenyl-3-[1-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]triazol-4-yl]butan-1-one (PubChem CID 159877141) has the molecular formula C23H20F3N5O2 and a molecular weight of 455.44 g/mol. Its IUPAC name is 3-methyl-1-phenyl-3-[1-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]triazol-4-yl]butan-1-one.

Molecular Properties

Compound Name3-methyl-1-phenyl-3-[1-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]triazol-4-yl]butan-1-one
PubChem CID159877141
Molecular FormulaC23H20F3N5O2
Molecular Weight455.44 g/mol
Exact Mass455.16
IUPAC Name3-methyl-1-phenyl-3-[1-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]triazol-4-yl]butan-1-one
SMILESCC(C)(CC(=O)c1ccccc1)c1cn(Cc2ccc(-c3noc(C(F)(F)F)n3)cc2)nn1
InChIInChI=1S/C23H20F3N5O2/c1-22(2,12-18(32)16-6-4-3-5-7-16)19-14-31(30-28-19)13-15-8-10-17(11-9-15)20-27-21(33-29-20)23(24,25)26/h3-11,14H,12-13H2,1-2H3
InChIKeyNTAYFXMOIZNEEY-UHFFFAOYSA-N
XLogP4.95
TPSA86.70 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.44
LogP ≤ 54.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

1-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]pyrazole-4-carboxylic acid
CID 137371847
tert-butyl 3-[1-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]triazol-4-yl]propanoate
CID 158991661
N,N-dimethyl-2-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]pyrazole-3-carboxamide
CID 137412737
3-[4-[(4-iodopyrazol-1-yl)methyl]phenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole
CID 139532637
2-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]acetic acid
CID 71230879
3-[4-[[4-(1-ethyl-5-methylpyrazol-4-yl)triazol-1-yl]methyl]phenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole
CID 139532599
3-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]pentane-2,4-dione
CID 137412256
4-oxo-4-[1-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]pyrazol-4-yl]butanenitrile
CID 157434287
ethyl 2-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]tetrazole-5-carboxylate
CID 137420113
N-phenyl-2-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]acetamide
CID 71550949
N-methyl-2-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]acetamide
CID 71230676
2-benzylsulfonyl-1-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]ethanone
CID 155193335

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-phenyl-3-[1-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]triazol-4-yl]butan-1-one?
The IUPAC name of 3-methyl-1-phenyl-3-[1-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]triazol-4-yl]butan-1-one (CID 159877141) is 3-methyl-1-phenyl-3-[1-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]triazol-4-yl]butan-1-one.
What is the SMILES notation for 3-methyl-1-phenyl-3-[1-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]triazol-4-yl]butan-1-one?
The canonical SMILES for 3-methyl-1-phenyl-3-[1-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]triazol-4-yl]butan-1-one is CC(C)(CC(=O)c1ccccc1)c1cn(Cc2ccc(-c3noc(C(F)(F)F)n3)cc2)nn1.
What is the InChIKey of 3-methyl-1-phenyl-3-[1-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]triazol-4-yl]butan-1-one?
The InChIKey is NTAYFXMOIZNEEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20F3N5O2/c1-22(2,12-18(32)16-6-4-3-5-7-16)19-14-31(30-28-19)13-15-8-10-17(11-9-15)20-27-21(33-29-20)23(24,25)26/h3-11,14H,12-13H2,1-2H3.
What are the key properties of 3-methyl-1-phenyl-3-[1-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]triazol-4-yl]butan-1-one?
3-methyl-1-phenyl-3-[1-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]triazol-4-yl]butan-1-one has a molecular weight of 455.44 g/mol, XLogP of 4.95, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-phenyl-3-[1-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]triazol-4-yl]butan-1-one is sourced from PubChem (CID 159877141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).