tert-butyl 3-(3-amino-1H-1,2,4-triazol-5-yl)azetidine-1-carboxylate

C10H17N5O2 — CID 71544096

IUPACtert-butyl 3-(3-amino-1H-1,2,4-triazol-5-yl)azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(c2nc(N)n[nH]2)C1
InChIInChI=1S/C10H17N5O2/c1-10(2,3)17-9(16)15-4-6(5-15)7-12-8(11)14-13-7/h6H,4-5H2,1-3H3,(H3,11,12,13,14)
InChIKeyLKNHIVYLRYTAFN-UHFFFAOYSA-N
MW239.28 g/mol
LogP0.72
Rot. Bonds1

About tert-butyl 3-(3-amino-1H-1,2,4-triazol-5-yl)azetidine-1-carboxylate

tert-butyl 3-(3-amino-1H-1,2,4-triazol-5-yl)azetidine-1-carboxylate (PubChem CID 71544096) has the molecular formula C10H17N5O2 and a molecular weight of 239.28 g/mol. Its IUPAC name is tert-butyl 3-(3-amino-1H-1,2,4-triazol-5-yl)azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(3-amino-1H-1,2,4-triazol-5-yl)azetidine-1-carboxylate
PubChem CID71544096
Molecular FormulaC10H17N5O2
Molecular Weight239.28 g/mol
Exact Mass239.14
IUPAC Nametert-butyl 3-(3-amino-1H-1,2,4-triazol-5-yl)azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(c2nc(N)n[nH]2)C1
InChIInChI=1S/C10H17N5O2/c1-10(2,3)17-9(16)15-4-6(5-15)7-12-8(11)14-13-7/h6H,4-5H2,1-3H3,(H3,11,12,13,14)
InChIKeyLKNHIVYLRYTAFN-UHFFFAOYSA-N
XLogP0.72
TPSA97.13 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.28
LogP ≤ 50.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(3-amino-1H-1,2,4-triazol-5-yl)azetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-(3-amino-1H-1,2,4-triazol-5-yl)azetidine-1-carboxylate (CID 71544096) is tert-butyl 3-(3-amino-1H-1,2,4-triazol-5-yl)azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-(3-amino-1H-1,2,4-triazol-5-yl)azetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-(3-amino-1H-1,2,4-triazol-5-yl)azetidine-1-carboxylate is CC(C)(C)OC(=O)N1CC(c2nc(N)n[nH]2)C1.
What is the InChIKey of tert-butyl 3-(3-amino-1H-1,2,4-triazol-5-yl)azetidine-1-carboxylate?
The InChIKey is LKNHIVYLRYTAFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17N5O2/c1-10(2,3)17-9(16)15-4-6(5-15)7-12-8(11)14-13-7/h6H,4-5H2,1-3H3,(H3,11,12,13,14).
What are the key properties of tert-butyl 3-(3-amino-1H-1,2,4-triazol-5-yl)azetidine-1-carboxylate?
tert-butyl 3-(3-amino-1H-1,2,4-triazol-5-yl)azetidine-1-carboxylate has a molecular weight of 239.28 g/mol, XLogP of 0.72, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(3-amino-1H-1,2,4-triazol-5-yl)azetidine-1-carboxylate is sourced from PubChem (CID 71544096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).