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

C13H21BrN4O2 — CID 138039597

IUPACtert-butyl 4-(5-bromo-3-methyl-1,2,4-triazol-1-yl)piperidine-1-carboxylate
SMILESCc1nc(Br)n(C2CCN(C(=O)OC(C)(C)C)CC2)n1
InChIInChI=1S/C13H21BrN4O2/c1-9-15-11(14)18(16-9)10-5-7-17(8-6-10)12(19)20-13(2,3)4/h10H,5-8H2,1-4H3
InChIKeyWADTWUXPQMRIBO-UHFFFAOYSA-N
MW345.24 g/mol
LogP2.92
Rot. Bonds1

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

tert-butyl 4-(5-bromo-3-methyl-1,2,4-triazol-1-yl)piperidine-1-carboxylate (PubChem CID 138039597) has the molecular formula C13H21BrN4O2 and a molecular weight of 345.24 g/mol. Its IUPAC name is tert-butyl 4-(5-bromo-3-methyl-1,2,4-triazol-1-yl)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(5-bromo-3-methyl-1,2,4-triazol-1-yl)piperidine-1-carboxylate
PubChem CID138039597
Molecular FormulaC13H21BrN4O2
Molecular Weight345.24 g/mol
Exact Mass344.08
IUPAC Nametert-butyl 4-(5-bromo-3-methyl-1,2,4-triazol-1-yl)piperidine-1-carboxylate
SMILESCc1nc(Br)n(C2CCN(C(=O)OC(C)(C)C)CC2)n1
InChIInChI=1S/C13H21BrN4O2/c1-9-15-11(14)18(16-9)10-5-7-17(8-6-10)12(19)20-13(2,3)4/h10H,5-8H2,1-4H3
InChIKeyWADTWUXPQMRIBO-UHFFFAOYSA-N
XLogP2.92
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 ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl 2-bromo-5H,6H,7H,8H-(1,2,4)triazolo(1,5-a)pyrazine-7-carboxylate
CID 90327283
tert-butyl 4-(3-bromo-1H-1,2,4-triazol-1-yl)piperidine-1-carboxylate
CID 177144620
tert-butyl 4-(5-amino-1-methyl-1H-1,2,4-triazol-3-yl)piperidine-1-carboxylate
CID 91647484
Tert-butyl (2R)-2-(5-bromo-4-methyl-1,2,4-triazol-3-yl)pyrrolidine-1-carboxylate
CID 155820571
Tert-butyl (2S)-2-(5-bromo-4-methyl-1,2,4-triazol-3-yl)pyrrolidine-1-carboxylate
CID 155822508
tert-butyl N-[(3S)-1-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)methyl]piperidin-3-yl]-N-methylcarbamate
CID 96452890
Tert-butyl 4-[3-(trifluoromethyl)-1,2,4-triazol-4-yl]piperidine-1-carboxylate
CID 162534730
4-(3-Hydroxymethyl-[1,2,4]triazol-1-yl)-piperidine-1-carboxylic acid tert-butyl ester
CID 57708392
tert-butyl 4-(5-bromo-1-methyl-1H-1,2,4-triazol-3-yl)piperidine-1-carboxylate
CID 86727653
Tert-butyl 4-(5-bromo-2-methyl-1,2,4-triazol-3-yl)piperidine-1-carboxylate
CID 90293538
tert-butyl N-(2-bromo-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-7-yl)carbamate
CID 90383455
(2-Bromo-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-7-yl)-tert-butylcarbamic acid
CID 117776266

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(5-bromo-3-methyl-1,2,4-triazol-1-yl)piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-(5-bromo-3-methyl-1,2,4-triazol-1-yl)piperidine-1-carboxylate (CID 138039597) is tert-butyl 4-(5-bromo-3-methyl-1,2,4-triazol-1-yl)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(5-bromo-3-methyl-1,2,4-triazol-1-yl)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(5-bromo-3-methyl-1,2,4-triazol-1-yl)piperidine-1-carboxylate is Cc1nc(Br)n(C2CCN(C(=O)OC(C)(C)C)CC2)n1.
What is the InChIKey of tert-butyl 4-(5-bromo-3-methyl-1,2,4-triazol-1-yl)piperidine-1-carboxylate?
The InChIKey is WADTWUXPQMRIBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21BrN4O2/c1-9-15-11(14)18(16-9)10-5-7-17(8-6-10)12(19)20-13(2,3)4/h10H,5-8H2,1-4H3.
What are the key properties of tert-butyl 4-(5-bromo-3-methyl-1,2,4-triazol-1-yl)piperidine-1-carboxylate?
tert-butyl 4-(5-bromo-3-methyl-1,2,4-triazol-1-yl)piperidine-1-carboxylate has a molecular weight of 345.24 g/mol, XLogP of 2.92, 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-3-methyl-1,2,4-triazol-1-yl)piperidine-1-carboxylate is sourced from PubChem (CID 138039597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).