[(1R)-1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethyl] 4-(1,2,4-triazol-1-yl)benzoate

C17H19N5O3 — CID 31531796

IUPAC[(1R)-1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethyl] 4-(1,2,4-triazol-1-yl)benzoate
SMILESC[C@@H](OC(=O)c1ccc(-n2cncn2)cc1)c1nc(C(C)(C)C)no1
InChIInChI=1S/C17H19N5O3/c1-11(14-20-16(21-25-14)17(2,3)4)24-15(23)12-5-7-13(8-6-12)22-10-18-9-19-22/h5-11H,1-4H3/t11-/m1/s1
InChIKeyPTDQYWZUCLUJFA-LLVKDONJSA-N
MW341.37 g/mol
LogP2.87
Rot. Bonds4

About [(1R)-1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethyl] 4-(1,2,4-triazol-1-yl)benzoate

[(1R)-1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethyl] 4-(1,2,4-triazol-1-yl)benzoate (PubChem CID 31531796) has the molecular formula C17H19N5O3 and a molecular weight of 341.37 g/mol. Its IUPAC name is [(1R)-1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethyl] 4-(1,2,4-triazol-1-yl)benzoate.

Molecular Properties

Compound Name[(1R)-1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethyl] 4-(1,2,4-triazol-1-yl)benzoate
PubChem CID31531796
Molecular FormulaC17H19N5O3
Molecular Weight341.37 g/mol
Exact Mass341.15
IUPAC Name[(1R)-1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethyl] 4-(1,2,4-triazol-1-yl)benzoate
SMILESC[C@@H](OC(=O)c1ccc(-n2cncn2)cc1)c1nc(C(C)(C)C)no1
InChIInChI=1S/C17H19N5O3/c1-11(14-20-16(21-25-14)17(2,3)4)24-15(23)12-5-7-13(8-6-12)22-10-18-9-19-22/h5-11H,1-4H3/t11-/m1/s1
InChIKeyPTDQYWZUCLUJFA-LLVKDONJSA-N
XLogP2.87
TPSA95.93 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.37
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze [(1R)-1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethyl] 4-(1,2,4-triazol-1-yl)benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(1S)-1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethyl] 4-(1,3-dioxoisoindol-2-yl)benzoate
CID 51932454
1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethyl 4-(trifluoromethyl)benzoate
CID 55544853
[(1S)-1-phenylethyl] 4-(1,2,4-triazol-1-yl)benzoate
CID 39954822
1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethyl 4-prop-2-enoxybenzoate
CID 55569608
[(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 4-(1,2,4-triazol-1-yl)benzoate
CID 135930529
[(1S)-1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethyl] 2-methylfuran-3-carboxylate
CID 31531901
(2-oxo-2-propan-2-yloxyethyl) 4-(1,2,4-triazol-1-yl)benzoate
CID 55479151
[1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxobutan-2-yl] 4-(1,2,4-triazol-1-yl)benzoate
CID 18100862
2,2-dimethyl-1-[4-(1,2,4-triazol-1-yl)phenyl]propan-1-one
CID 58252503
[(1R)-1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethyl] 5-methylpyrazine-2-carboxylate
CID 31437481
[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl] 5-methylpyridine-3-carboxylate
CID 97235298
[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl] 1-tert-butyltriazole-4-carboxylate
CID 99795614

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethyl] 4-(1,2,4-triazol-1-yl)benzoate?
The IUPAC name of [(1R)-1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethyl] 4-(1,2,4-triazol-1-yl)benzoate (CID 31531796) is [(1R)-1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethyl] 4-(1,2,4-triazol-1-yl)benzoate.
What is the SMILES notation for [(1R)-1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethyl] 4-(1,2,4-triazol-1-yl)benzoate?
The canonical SMILES for [(1R)-1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethyl] 4-(1,2,4-triazol-1-yl)benzoate is C[C@@H](OC(=O)c1ccc(-n2cncn2)cc1)c1nc(C(C)(C)C)no1.
What is the InChIKey of [(1R)-1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethyl] 4-(1,2,4-triazol-1-yl)benzoate?
The InChIKey is PTDQYWZUCLUJFA-LLVKDONJSA-N. The full InChI is InChI=1S/C17H19N5O3/c1-11(14-20-16(21-25-14)17(2,3)4)24-15(23)12-5-7-13(8-6-12)22-10-18-9-19-22/h5-11H,1-4H3/t11-/m1/s1.
What are the key properties of [(1R)-1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethyl] 4-(1,2,4-triazol-1-yl)benzoate?
[(1R)-1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethyl] 4-(1,2,4-triazol-1-yl)benzoate has a molecular weight of 341.37 g/mol, XLogP of 2.87, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethyl] 4-(1,2,4-triazol-1-yl)benzoate is sourced from PubChem (CID 31531796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).