tert-butyl 3-[[3-(2H-triazol-4-yl)-1,2,4-oxadiazol-5-yl]methyl]azetidine-1-carboxylate

C13H18N6O3 — CID 102655561

IUPACtert-butyl 3-[[3-(2H-triazol-4-yl)-1,2,4-oxadiazol-5-yl]methyl]azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(Cc2nc(-c3cn[nH]n3)no2)C1
InChIInChI=1S/C13H18N6O3/c1-13(2,3)21-12(20)19-6-8(7-19)4-10-15-11(17-22-10)9-5-14-18-16-9/h5,8H,4,6-7H2,1-3H3,(H,14,16,18)
InChIKeyQDUQDYXRFLLIHN-UHFFFAOYSA-N
MW306.33 g/mol
LogP1.26
Rot. Bonds3

About tert-butyl 3-[[3-(2H-triazol-4-yl)-1,2,4-oxadiazol-5-yl]methyl]azetidine-1-carboxylate

tert-butyl 3-[[3-(2H-triazol-4-yl)-1,2,4-oxadiazol-5-yl]methyl]azetidine-1-carboxylate (PubChem CID 102655561) has the molecular formula C13H18N6O3 and a molecular weight of 306.33 g/mol. Its IUPAC name is tert-butyl 3-[[3-(2H-triazol-4-yl)-1,2,4-oxadiazol-5-yl]methyl]azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[[3-(2H-triazol-4-yl)-1,2,4-oxadiazol-5-yl]methyl]azetidine-1-carboxylate
PubChem CID102655561
Molecular FormulaC13H18N6O3
Molecular Weight306.33 g/mol
Exact Mass306.14
IUPAC Nametert-butyl 3-[[3-(2H-triazol-4-yl)-1,2,4-oxadiazol-5-yl]methyl]azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(Cc2nc(-c3cn[nH]n3)no2)C1
InChIInChI=1S/C13H18N6O3/c1-13(2,3)21-12(20)19-6-8(7-19)4-10-15-11(17-22-10)9-5-14-18-16-9/h5,8H,4,6-7H2,1-3H3,(H,14,16,18)
InChIKeyQDUQDYXRFLLIHN-UHFFFAOYSA-N
XLogP1.26
TPSA110.03 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.33
LogP ≤ 51.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze tert-butyl 3-[[3-(2H-triazol-4-yl)-1,2,4-oxadiazol-5-yl]methyl]azetidine-1-carboxylate with MolForge

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Related Compounds

tert-butyl 3-[[3-(1-methylpyrazol-4-yl)-1,2,4-oxadiazol-5-yl]methyl]azetidine-1-carboxylate
CID 102655486
tert-butyl 3-[(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)methyl]azetidine-1-carboxylate
CID 102655349
tert-butyl 3-[[3-(cyclopropylcarbamoyl)-1,2,4-oxadiazol-5-yl]methyl]azetidine-1-carboxylate
CID 102791043
tert-butyl 3-[[3-(2-methoxypropyl)-1,2,4-oxadiazol-5-yl]methyl]azetidine-1-carboxylate
CID 102655607
tert-butyl 3-[[3-(1-ethoxypropyl)-1,2,4-oxadiazol-5-yl]methyl]azetidine-1-carboxylate
CID 102655624
tert-butyl 4-[[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-1-carboxylate
CID 75526735
tert-butyl 3-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]piperidine-1-carboxylate
CID 90641592
tert-butyl 3-(1H-imidazol-2-ylmethyl)azetidine-1-carboxylate
CID 175251955
tert-butyl 4-[[3-(1,3-oxazol-4-yl)-1,2,4-oxadiazol-5-yl]methyl]piperazine-1-carboxylate
CID 136561349
tert-butyl 3-[(2-methylphenyl)methyl]azetidine-1-carboxylate
CID 156785826
tert-butyl 3-[(4-methyl-1H-pyrrolo[2,3-c]pyridin-3-yl)methyl]azetidine-1-carboxylate
CID 167204711
tert-butyl (3S)-3-(2H-triazol-4-yl)azepane-1-carboxylate
CID 155904354

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[3-(2H-triazol-4-yl)-1,2,4-oxadiazol-5-yl]methyl]azetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[[3-(2H-triazol-4-yl)-1,2,4-oxadiazol-5-yl]methyl]azetidine-1-carboxylate (CID 102655561) is tert-butyl 3-[[3-(2H-triazol-4-yl)-1,2,4-oxadiazol-5-yl]methyl]azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[[3-(2H-triazol-4-yl)-1,2,4-oxadiazol-5-yl]methyl]azetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[[3-(2H-triazol-4-yl)-1,2,4-oxadiazol-5-yl]methyl]azetidine-1-carboxylate is CC(C)(C)OC(=O)N1CC(Cc2nc(-c3cn[nH]n3)no2)C1.
What is the InChIKey of tert-butyl 3-[[3-(2H-triazol-4-yl)-1,2,4-oxadiazol-5-yl]methyl]azetidine-1-carboxylate?
The InChIKey is QDUQDYXRFLLIHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N6O3/c1-13(2,3)21-12(20)19-6-8(7-19)4-10-15-11(17-22-10)9-5-14-18-16-9/h5,8H,4,6-7H2,1-3H3,(H,14,16,18).
What are the key properties of tert-butyl 3-[[3-(2H-triazol-4-yl)-1,2,4-oxadiazol-5-yl]methyl]azetidine-1-carboxylate?
tert-butyl 3-[[3-(2H-triazol-4-yl)-1,2,4-oxadiazol-5-yl]methyl]azetidine-1-carboxylate has a molecular weight of 306.33 g/mol, XLogP of 1.26, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[3-(2H-triazol-4-yl)-1,2,4-oxadiazol-5-yl]methyl]azetidine-1-carboxylate is sourced from PubChem (CID 102655561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).