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

C13H21BrN4O2 — CID 90293538

IUPACtert-butyl 4-(5-bromo-2-methyl-1,2,4-triazol-3-yl)piperidine-1-carboxylate
SMILESCn1nc(Br)nc1C1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C13H21BrN4O2/c1-13(2,3)20-12(19)18-7-5-9(6-8-18)10-15-11(14)16-17(10)4/h9H,5-8H2,1-4H3
InChIKeyPLNJGDDLRAUMNP-UHFFFAOYSA-N
MW345.24 g/mol
LogP2.69
Rot. Bonds1

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

tert-butyl 4-(5-bromo-2-methyl-1,2,4-triazol-3-yl)piperidine-1-carboxylate (PubChem CID 90293538) has the molecular formula C13H21BrN4O2 and a molecular weight of 345.24 g/mol. Its IUPAC name is tert-butyl 4-(5-bromo-2-methyl-1,2,4-triazol-3-yl)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(5-bromo-2-methyl-1,2,4-triazol-3-yl)piperidine-1-carboxylate
PubChem CID90293538
Molecular FormulaC13H21BrN4O2
Molecular Weight345.24 g/mol
Exact Mass344.08
IUPAC Nametert-butyl 4-(5-bromo-2-methyl-1,2,4-triazol-3-yl)piperidine-1-carboxylate
SMILESCn1nc(Br)nc1C1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C13H21BrN4O2/c1-13(2,3)20-12(19)18-7-5-9(6-8-18)10-15-11(14)16-17(10)4/h9H,5-8H2,1-4H3
InChIKeyPLNJGDDLRAUMNP-UHFFFAOYSA-N
XLogP2.69
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.24
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(5-bromo-2-methyl-1,2,4-triazol-3-yl)piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-(5-bromo-2-methyl-1,2,4-triazol-3-yl)piperidine-1-carboxylate (CID 90293538) is tert-butyl 4-(5-bromo-2-methyl-1,2,4-triazol-3-yl)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(5-bromo-2-methyl-1,2,4-triazol-3-yl)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(5-bromo-2-methyl-1,2,4-triazol-3-yl)piperidine-1-carboxylate is Cn1nc(Br)nc1C1CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-(5-bromo-2-methyl-1,2,4-triazol-3-yl)piperidine-1-carboxylate?
The InChIKey is PLNJGDDLRAUMNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21BrN4O2/c1-13(2,3)20-12(19)18-7-5-9(6-8-18)10-15-11(14)16-17(10)4/h9H,5-8H2,1-4H3.
What are the key properties of tert-butyl 4-(5-bromo-2-methyl-1,2,4-triazol-3-yl)piperidine-1-carboxylate?
tert-butyl 4-(5-bromo-2-methyl-1,2,4-triazol-3-yl)piperidine-1-carboxylate has a molecular weight of 345.24 g/mol, XLogP of 2.69, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(5-bromo-2-methyl-1,2,4-triazol-3-yl)piperidine-1-carboxylate is sourced from PubChem (CID 90293538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).