tert-butyl 3-[1-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]triazol-4-yl]propanoate

C19H20F3N5O3 — CID 158991661

IUPACtert-butyl 3-[1-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]triazol-4-yl]propanoate
SMILESCC(C)(C)OC(=O)CCc1cn(Cc2ccc(-c3noc(C(F)(F)F)n3)cc2)nn1
InChIInChI=1S/C19H20F3N5O3/c1-18(2,3)29-15(28)9-8-14-11-27(26-24-14)10-12-4-6-13(7-5-12)16-23-17(30-25-16)19(20,21)22/h4-7,11H,8-10H2,1-3H3
InChIKeyJQFSYEAXRJDXOS-UHFFFAOYSA-N
MW423.40 g/mol
LogP3.67
Rot. Bonds6

About tert-butyl 3-[1-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]triazol-4-yl]propanoate

tert-butyl 3-[1-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]triazol-4-yl]propanoate (PubChem CID 158991661) has the molecular formula C19H20F3N5O3 and a molecular weight of 423.40 g/mol. Its IUPAC name is tert-butyl 3-[1-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]triazol-4-yl]propanoate.

Molecular Properties

Compound Nametert-butyl 3-[1-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]triazol-4-yl]propanoate
PubChem CID158991661
Molecular FormulaC19H20F3N5O3
Molecular Weight423.40 g/mol
Exact Mass423.15
IUPAC Nametert-butyl 3-[1-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]triazol-4-yl]propanoate
SMILESCC(C)(C)OC(=O)CCc1cn(Cc2ccc(-c3noc(C(F)(F)F)n3)cc2)nn1
InChIInChI=1S/C19H20F3N5O3/c1-18(2,3)29-15(28)9-8-14-11-27(26-24-14)10-12-4-6-13(7-5-12)16-23-17(30-25-16)19(20,21)22/h4-7,11H,8-10H2,1-3H3
InChIKeyJQFSYEAXRJDXOS-UHFFFAOYSA-N
XLogP3.67
TPSA95.93 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.40
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

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
1-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]pyrazole-4-carboxylic acid
CID 137371847
N,N-dimethyl-2-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]pyrazole-3-carboxamide
CID 137412737
ethyl 2-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]tetrazole-5-carboxylate
CID 137420113
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
3-[4-[(4-iodopyrazol-1-yl)methyl]phenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole
CID 139532637
6-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]hexan-3-one
CID 147853907
N-methyl-2-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]acetamide
CID 71230676
2-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]acetic acid
CID 71230879
1-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]-1,2,4-triazol-3-amine
CID 162746240

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[1-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]triazol-4-yl]propanoate?
The IUPAC name of tert-butyl 3-[1-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]triazol-4-yl]propanoate (CID 158991661) is tert-butyl 3-[1-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]triazol-4-yl]propanoate.
What is the SMILES notation for tert-butyl 3-[1-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]triazol-4-yl]propanoate?
The canonical SMILES for tert-butyl 3-[1-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]triazol-4-yl]propanoate is CC(C)(C)OC(=O)CCc1cn(Cc2ccc(-c3noc(C(F)(F)F)n3)cc2)nn1.
What is the InChIKey of tert-butyl 3-[1-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]triazol-4-yl]propanoate?
The InChIKey is JQFSYEAXRJDXOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20F3N5O3/c1-18(2,3)29-15(28)9-8-14-11-27(26-24-14)10-12-4-6-13(7-5-12)16-23-17(30-25-16)19(20,21)22/h4-7,11H,8-10H2,1-3H3.
What are the key properties of tert-butyl 3-[1-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]triazol-4-yl]propanoate?
tert-butyl 3-[1-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]triazol-4-yl]propanoate has a molecular weight of 423.40 g/mol, XLogP of 3.67, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[1-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]triazol-4-yl]propanoate is sourced from PubChem (CID 158991661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).