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

C11H19N5O2 — CID 55205937

IUPACtert-butyl 3-(1H-1,2,4-triazol-5-ylmethylamino)azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(NCc2ncn[nH]2)C1
InChIInChI=1S/C11H19N5O2/c1-11(2,3)18-10(17)16-5-8(6-16)12-4-9-13-7-14-15-9/h7-8,12H,4-6H2,1-3H3,(H,13,14,15)
InChIKeyMSZJFIIMFDNLOF-UHFFFAOYSA-N
MW253.31 g/mol
LogP0.51
Rot. Bonds3

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

tert-butyl 3-(1H-1,2,4-triazol-5-ylmethylamino)azetidine-1-carboxylate (PubChem CID 55205937) has the molecular formula C11H19N5O2 and a molecular weight of 253.31 g/mol. Its IUPAC name is tert-butyl 3-(1H-1,2,4-triazol-5-ylmethylamino)azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(1H-1,2,4-triazol-5-ylmethylamino)azetidine-1-carboxylate
PubChem CID55205937
Molecular FormulaC11H19N5O2
Molecular Weight253.31 g/mol
Exact Mass253.15
IUPAC Nametert-butyl 3-(1H-1,2,4-triazol-5-ylmethylamino)azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(NCc2ncn[nH]2)C1
InChIInChI=1S/C11H19N5O2/c1-11(2,3)18-10(17)16-5-8(6-16)12-4-9-13-7-14-15-9/h7-8,12H,4-6H2,1-3H3,(H,13,14,15)
InChIKeyMSZJFIIMFDNLOF-UHFFFAOYSA-N
XLogP0.51
TPSA83.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.31
LogP ≤ 50.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl 3-[2-(1H-1,2,4-triazol-5-yl)ethylamino]pyrrolidine-1-carboxylate
CID 81462187
ethyl 4-(1H-1,2,4-triazol-5-ylmethylamino)piperidine-1-carboxylate
CID 54884832
tert-butyl 3-[(2-chlorophenyl)methylamino]azetidine-1-carboxylate
CID 63302872
methyl 5-[[[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]amino]methyl]-1,3-thiazole-4-carboxylate
CID 66601525
tert-butyl 3-[(3,4-dihydroxyphenyl)methylamino]azetidine-1-carboxylate
CID 103953629
tert-butyl 3-(quinolin-8-ylmethylamino)azetidine-1-carboxylate
CID 103740770
tert-butyl 3-[(3-methyl-1,2,4-oxadiazol-5-yl)methylamino]azetidine-1-carboxylate
CID 63303055
tert-butyl 3-[(5-iodofuran-2-yl)methylamino]azetidine-1-carboxylate
CID 107241835
tert-butyl 3-[(3-amino-2,2-dimethyl-3-oxopropyl)amino]azetidine-1-carboxylate
CID 67392129
tert-butyl 3-(quinolin-6-ylmethylamino)azetidine-1-carboxylate
CID 103748619
tert-butyl (3R)-3-(pyrazin-2-ylmethylamino)pyrrolidine-1-carboxylate
CID 71629492
tert-butyl 3-[(3,5-dichloro-2-hydroxyphenyl)methylamino]azetidine-1-carboxylate
CID 103748570

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(1H-1,2,4-triazol-5-ylmethylamino)azetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-(1H-1,2,4-triazol-5-ylmethylamino)azetidine-1-carboxylate (CID 55205937) is tert-butyl 3-(1H-1,2,4-triazol-5-ylmethylamino)azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-(1H-1,2,4-triazol-5-ylmethylamino)azetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-(1H-1,2,4-triazol-5-ylmethylamino)azetidine-1-carboxylate is CC(C)(C)OC(=O)N1CC(NCc2ncn[nH]2)C1.
What is the InChIKey of tert-butyl 3-(1H-1,2,4-triazol-5-ylmethylamino)azetidine-1-carboxylate?
The InChIKey is MSZJFIIMFDNLOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19N5O2/c1-11(2,3)18-10(17)16-5-8(6-16)12-4-9-13-7-14-15-9/h7-8,12H,4-6H2,1-3H3,(H,13,14,15).
What are the key properties of tert-butyl 3-(1H-1,2,4-triazol-5-ylmethylamino)azetidine-1-carboxylate?
tert-butyl 3-(1H-1,2,4-triazol-5-ylmethylamino)azetidine-1-carboxylate has a molecular weight of 253.31 g/mol, XLogP of 0.51, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(1H-1,2,4-triazol-5-ylmethylamino)azetidine-1-carboxylate is sourced from PubChem (CID 55205937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).