tert-butyl 4-(5-amino-1-methyl-1,2,4-triazol-3-yl)piperidine-1-carboxylate

C13H23N5O2 — CID 91647484

IUPACtert-butyl 4-(5-amino-1-methyl-1,2,4-triazol-3-yl)piperidine-1-carboxylate
SMILESCn1nc(C2CCN(C(=O)OC(C)(C)C)CC2)nc1N
InChIInChI=1S/C13H23N5O2/c1-13(2,3)20-12(19)18-7-5-9(6-8-18)10-15-11(14)17(4)16-10/h9H,5-8H2,1-4H3,(H2,14,15,16)
InChIKeyXQLUBYAEDRIRFL-UHFFFAOYSA-N
MW281.36 g/mol
LogP1.51
Rot. Bonds1

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

tert-butyl 4-(5-amino-1-methyl-1,2,4-triazol-3-yl)piperidine-1-carboxylate (PubChem CID 91647484) has the molecular formula C13H23N5O2 and a molecular weight of 281.36 g/mol. Its IUPAC name is tert-butyl 4-(5-amino-1-methyl-1,2,4-triazol-3-yl)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(5-amino-1-methyl-1,2,4-triazol-3-yl)piperidine-1-carboxylate
PubChem CID91647484
Molecular FormulaC13H23N5O2
Molecular Weight281.36 g/mol
Exact Mass281.19
IUPAC Nametert-butyl 4-(5-amino-1-methyl-1,2,4-triazol-3-yl)piperidine-1-carboxylate
SMILESCn1nc(C2CCN(C(=O)OC(C)(C)C)CC2)nc1N
InChIInChI=1S/C13H23N5O2/c1-13(2,3)20-12(19)18-7-5-9(6-8-18)10-15-11(14)17(4)16-10/h9H,5-8H2,1-4H3,(H2,14,15,16)
InChIKeyXQLUBYAEDRIRFL-UHFFFAOYSA-N
XLogP1.51
TPSA86.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.36
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(5-amino-1-methyl-1,2,4-triazol-3-yl)piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-(5-amino-1-methyl-1,2,4-triazol-3-yl)piperidine-1-carboxylate (CID 91647484) is tert-butyl 4-(5-amino-1-methyl-1,2,4-triazol-3-yl)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(5-amino-1-methyl-1,2,4-triazol-3-yl)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(5-amino-1-methyl-1,2,4-triazol-3-yl)piperidine-1-carboxylate is Cn1nc(C2CCN(C(=O)OC(C)(C)C)CC2)nc1N.
What is the InChIKey of tert-butyl 4-(5-amino-1-methyl-1,2,4-triazol-3-yl)piperidine-1-carboxylate?
The InChIKey is XQLUBYAEDRIRFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N5O2/c1-13(2,3)20-12(19)18-7-5-9(6-8-18)10-15-11(14)17(4)16-10/h9H,5-8H2,1-4H3,(H2,14,15,16).
What are the key properties of tert-butyl 4-(5-amino-1-methyl-1,2,4-triazol-3-yl)piperidine-1-carboxylate?
tert-butyl 4-(5-amino-1-methyl-1,2,4-triazol-3-yl)piperidine-1-carboxylate has a molecular weight of 281.36 g/mol, XLogP of 1.51, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(5-amino-1-methyl-1,2,4-triazol-3-yl)piperidine-1-carboxylate is sourced from PubChem (CID 91647484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).