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

C22H38N4O2 — CID 123973139

IUPACtert-butyl 2-(3-cyclododecyl-1H-1,2,4-triazol-5-yl)azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC1c1nc(C2CCCCCCCCCCC2)n[nH]1
InChIInChI=1S/C22H38N4O2/c1-22(2,3)28-21(27)26-16-15-18(26)20-23-19(24-25-20)17-13-11-9-7-5-4-6-8-10-12-14-17/h17-18H,4-16H2,1-3H3,(H,23,24,25)
InChIKeyXUSSNEQFBHXKTF-UHFFFAOYSA-N
MW390.57 g/mol
LogP5.87
Rot. Bonds2

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

tert-butyl 2-(3-cyclododecyl-1H-1,2,4-triazol-5-yl)azetidine-1-carboxylate (PubChem CID 123973139) has the molecular formula C22H38N4O2 and a molecular weight of 390.57 g/mol. Its IUPAC name is tert-butyl 2-(3-cyclododecyl-1H-1,2,4-triazol-5-yl)azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-(3-cyclododecyl-1H-1,2,4-triazol-5-yl)azetidine-1-carboxylate
PubChem CID123973139
Molecular FormulaC22H38N4O2
Molecular Weight390.57 g/mol
Exact Mass390.30
IUPAC Nametert-butyl 2-(3-cyclododecyl-1H-1,2,4-triazol-5-yl)azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC1c1nc(C2CCCCCCCCCCC2)n[nH]1
InChIInChI=1S/C22H38N4O2/c1-22(2,3)28-21(27)26-16-15-18(26)20-23-19(24-25-20)17-13-11-9-7-5-4-6-8-10-12-14-17/h17-18H,4-16H2,1-3H3,(H,23,24,25)
InChIKeyXUSSNEQFBHXKTF-UHFFFAOYSA-N
XLogP5.87
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.57
LogP ≤ 55.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(3-cyclododecyl-1H-1,2,4-triazol-5-yl)azetidine-1-carboxylate?
The IUPAC name of tert-butyl 2-(3-cyclododecyl-1H-1,2,4-triazol-5-yl)azetidine-1-carboxylate (CID 123973139) is tert-butyl 2-(3-cyclododecyl-1H-1,2,4-triazol-5-yl)azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-(3-cyclododecyl-1H-1,2,4-triazol-5-yl)azetidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-(3-cyclododecyl-1H-1,2,4-triazol-5-yl)azetidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC1c1nc(C2CCCCCCCCCCC2)n[nH]1.
What is the InChIKey of tert-butyl 2-(3-cyclododecyl-1H-1,2,4-triazol-5-yl)azetidine-1-carboxylate?
The InChIKey is XUSSNEQFBHXKTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H38N4O2/c1-22(2,3)28-21(27)26-16-15-18(26)20-23-19(24-25-20)17-13-11-9-7-5-4-6-8-10-12-14-17/h17-18H,4-16H2,1-3H3,(H,23,24,25).
What are the key properties of tert-butyl 2-(3-cyclododecyl-1H-1,2,4-triazol-5-yl)azetidine-1-carboxylate?
tert-butyl 2-(3-cyclododecyl-1H-1,2,4-triazol-5-yl)azetidine-1-carboxylate has a molecular weight of 390.57 g/mol, XLogP of 5.87, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(3-cyclododecyl-1H-1,2,4-triazol-5-yl)azetidine-1-carboxylate is sourced from PubChem (CID 123973139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).