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

C11H18N4O2 — CID 118683246

IUPACtert-butyl (2S)-2-(5-methyl-1H-1,2,4-triazol-3-yl)azetidine-1-carboxylate
SMILESCc1nc([C@@H]2CCN2C(=O)OC(C)(C)C)n[nH]1
InChIInChI=1S/C11H18N4O2/c1-7-12-9(14-13-7)8-5-6-15(8)10(16)17-11(2,3)4/h8H,5-6H2,1-4H3,(H,12,13,14)/t8-/m0/s1
InChIKeyWVKZJLRASHGBEL-QMMMGPOBSA-N
MW238.29 g/mol
LogP1.80
Rot. Bonds1

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

tert-butyl (2S)-2-(5-methyl-1H-1,2,4-triazol-3-yl)azetidine-1-carboxylate (PubChem CID 118683246) has the molecular formula C11H18N4O2 and a molecular weight of 238.29 g/mol. Its IUPAC name is tert-butyl (2S)-2-(5-methyl-1H-1,2,4-triazol-3-yl)azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-(5-methyl-1H-1,2,4-triazol-3-yl)azetidine-1-carboxylate
PubChem CID118683246
Molecular FormulaC11H18N4O2
Molecular Weight238.29 g/mol
Exact Mass238.14
IUPAC Nametert-butyl (2S)-2-(5-methyl-1H-1,2,4-triazol-3-yl)azetidine-1-carboxylate
SMILESCc1nc([C@@H]2CCN2C(=O)OC(C)(C)C)n[nH]1
InChIInChI=1S/C11H18N4O2/c1-7-12-9(14-13-7)8-5-6-15(8)10(16)17-11(2,3)4/h8H,5-6H2,1-4H3,(H,12,13,14)/t8-/m0/s1
InChIKeyWVKZJLRASHGBEL-QMMMGPOBSA-N
XLogP1.80
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.29
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-(5-methyl-1H-1,2,4-triazol-3-yl)azetidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-(5-methyl-1H-1,2,4-triazol-3-yl)azetidine-1-carboxylate (CID 118683246) is tert-butyl (2S)-2-(5-methyl-1H-1,2,4-triazol-3-yl)azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-(5-methyl-1H-1,2,4-triazol-3-yl)azetidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-(5-methyl-1H-1,2,4-triazol-3-yl)azetidine-1-carboxylate is Cc1nc([C@@H]2CCN2C(=O)OC(C)(C)C)n[nH]1.
What is the InChIKey of tert-butyl (2S)-2-(5-methyl-1H-1,2,4-triazol-3-yl)azetidine-1-carboxylate?
The InChIKey is WVKZJLRASHGBEL-QMMMGPOBSA-N. The full InChI is InChI=1S/C11H18N4O2/c1-7-12-9(14-13-7)8-5-6-15(8)10(16)17-11(2,3)4/h8H,5-6H2,1-4H3,(H,12,13,14)/t8-/m0/s1.
What are the key properties of tert-butyl (2S)-2-(5-methyl-1H-1,2,4-triazol-3-yl)azetidine-1-carboxylate?
tert-butyl (2S)-2-(5-methyl-1H-1,2,4-triazol-3-yl)azetidine-1-carboxylate has a molecular weight of 238.29 g/mol, XLogP of 1.80, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-(5-methyl-1H-1,2,4-triazol-3-yl)azetidine-1-carboxylate is sourced from PubChem (CID 118683246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).