6-bromo-[1,2,4]triazolo[4,3-a]pyridine;tert-butyl 4-iodopiperidine-1-carboxylate;tert-butyl 4-([1,2,4]triazolo[4,3-a]pyridin-6-yl)piperidine-1-carboxylate

C32H44BrIN8O4 — CID 157067142

IUPAC6-bromo-[1,2,4]triazolo[4,3-a]pyridine;tert-butyl 4-iodopiperidine-1-carboxylate;tert-butyl 4-([1,2,4]triazolo[4,3-a]pyridin-6-yl)piperidine-1-carboxylate
SMILESBrc1ccc2nncn2c1.CC(C)(C)OC(=O)N1CCC(I)CC1.CC(C)(C)OC(=O)N1CCC(c2ccc3nncn3c2)CC1
InChIInChI=1S/C16H22N4O2.C10H18INO2.C6H4BrN3/c1-16(2,3)22-15(21)19-8-6-12(7-9-19)13-4-5-14-18-17-11-20(14)10-13;1-10(2,3)14-9(13)12-6-4-8(11)5-7-12;7-5-1-2-6-9-8-4-10(6)3-5/h4-5,10-12H,6-9H2,1-3H3;8H,4-7H2,1-3H3;1-4H
InChIKeyABZWQBBLFUPJRM-UHFFFAOYSA-N
MW811.56 g/mol
LogP7.16
Rot. Bonds1

About 6-bromo-[1,2,4]triazolo[4,3-a]pyridine;tert-butyl 4-iodopiperidine-1-carboxylate;tert-butyl 4-([1,2,4]triazolo[4,3-a]pyridin-6-yl)piperidine-1-carboxylate

6-bromo-[1,2,4]triazolo[4,3-a]pyridine;tert-butyl 4-iodopiperidine-1-carboxylate;tert-butyl 4-([1,2,4]triazolo[4,3-a]pyridin-6-yl)piperidine-1-carboxylate (PubChem CID 157067142) has the molecular formula C32H44BrIN8O4 and a molecular weight of 811.56 g/mol. Its IUPAC name is 6-bromo-[1,2,4]triazolo[4,3-a]pyridine;tert-butyl 4-iodopiperidine-1-carboxylate;tert-butyl 4-([1,2,4]triazolo[4,3-a]pyridin-6-yl)piperidine-1-carboxylate.

Molecular Properties

Compound Name6-bromo-[1,2,4]triazolo[4,3-a]pyridine;tert-butyl 4-iodopiperidine-1-carboxylate;tert-butyl 4-([1,2,4]triazolo[4,3-a]pyridin-6-yl)piperidine-1-carboxylate
PubChem CID157067142
Molecular FormulaC32H44BrIN8O4
Molecular Weight811.56 g/mol
Exact Mass810.17
IUPAC Name6-bromo-[1,2,4]triazolo[4,3-a]pyridine;tert-butyl 4-iodopiperidine-1-carboxylate;tert-butyl 4-([1,2,4]triazolo[4,3-a]pyridin-6-yl)piperidine-1-carboxylate
SMILESBrc1ccc2nncn2c1.CC(C)(C)OC(=O)N1CCC(I)CC1.CC(C)(C)OC(=O)N1CCC(c2ccc3nncn3c2)CC1
InChIInChI=1S/C16H22N4O2.C10H18INO2.C6H4BrN3/c1-16(2,3)22-15(21)19-8-6-12(7-9-19)13-4-5-14-18-17-11-20(14)10-13;1-10(2,3)14-9(13)12-6-4-8(11)5-7-12;7-5-1-2-6-9-8-4-10(6)3-5/h4-5,10-12H,6-9H2,1-3H3;8H,4-7H2,1-3H3;1-4H
InChIKeyABZWQBBLFUPJRM-UHFFFAOYSA-N
XLogP7.16
TPSA119.46 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds1
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500811.56
LogP ≤ 57.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze 6-bromo-[1,2,4]triazolo[4,3-a]pyridine;tert-butyl 4-iodopiperidine-1-carboxylate;tert-butyl 4-([1,2,4]triazolo[4,3-a]pyridin-6-yl)piperidine-1-carboxylate with MolForge

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Related Compounds

tert-butyl N-(3-iodo-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)-N-(pyridin-3-ylmethyl)carbamate;tert-butyl N-[5-phenyl-3-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-7-yl]-N-(pyridin-3-ylmethyl)carbamate
CID 161624631
(6-Bromo-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone;(7-methyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone
CID 161824504
tert-butyl N-[7-(5-bromo-2-fluoro-3-pyridinyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 176294013
Tert-butyl 3-[[4-(6-iodopyridazin-3-yl)piperazin-1-yl]methyl]pyrrolo[2,3-b]pyridine-1-carboxylate
CID 54478976
Tert-butyl 4-(6-bromo-[1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidine-1-carboxylate
CID 57826150
Tert-butyl 3-(7-amino-6-bromo-3-pyridin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)piperidine-1-carboxylate
CID 58972334
Tert-butyl 3-[7-amino-6-bromo-3-(1-methylpyrrol-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate
CID 59023335
Tert-butyl 4-[4-(3-bromo-[1,2,4]triazolo[4,3-a]pyridin-6-yl)pyrazol-1-yl]piperidine-1-carboxylate
CID 67443662
Tert-butyl 3-[7-amino-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 71140606
Tert-butyl 3-[7-amino-6-bromo-3-(6-methyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate
CID 71200440
Tert-butyl 4-bromo-6-(1,2,4-triazol-1-yl)pyrrolo[2,3-b]pyridine-1-carboxylate
CID 89538739
tert-Butyl 4-([1,2,4]triazolo[4,3-a]pyridin-6-yl)piperidine-1-carboxylate
CID 90033778

Frequently Asked Questions

What is the IUPAC name of 6-bromo-[1,2,4]triazolo[4,3-a]pyridine;tert-butyl 4-iodopiperidine-1-carboxylate;tert-butyl 4-([1,2,4]triazolo[4,3-a]pyridin-6-yl)piperidine-1-carboxylate?
The IUPAC name of 6-bromo-[1,2,4]triazolo[4,3-a]pyridine;tert-butyl 4-iodopiperidine-1-carboxylate;tert-butyl 4-([1,2,4]triazolo[4,3-a]pyridin-6-yl)piperidine-1-carboxylate (CID 157067142) is 6-bromo-[1,2,4]triazolo[4,3-a]pyridine;tert-butyl 4-iodopiperidine-1-carboxylate;tert-butyl 4-([1,2,4]triazolo[4,3-a]pyridin-6-yl)piperidine-1-carboxylate.
What is the SMILES notation for 6-bromo-[1,2,4]triazolo[4,3-a]pyridine;tert-butyl 4-iodopiperidine-1-carboxylate;tert-butyl 4-([1,2,4]triazolo[4,3-a]pyridin-6-yl)piperidine-1-carboxylate?
The canonical SMILES for 6-bromo-[1,2,4]triazolo[4,3-a]pyridine;tert-butyl 4-iodopiperidine-1-carboxylate;tert-butyl 4-([1,2,4]triazolo[4,3-a]pyridin-6-yl)piperidine-1-carboxylate is Brc1ccc2nncn2c1.CC(C)(C)OC(=O)N1CCC(I)CC1.CC(C)(C)OC(=O)N1CCC(c2ccc3nncn3c2)CC1.
What is the InChIKey of 6-bromo-[1,2,4]triazolo[4,3-a]pyridine;tert-butyl 4-iodopiperidine-1-carboxylate;tert-butyl 4-([1,2,4]triazolo[4,3-a]pyridin-6-yl)piperidine-1-carboxylate?
The InChIKey is ABZWQBBLFUPJRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4O2.C10H18INO2.C6H4BrN3/c1-16(2,3)22-15(21)19-8-6-12(7-9-19)13-4-5-14-18-17-11-20(14)10-13;1-10(2,3)14-9(13)12-6-4-8(11)5-7-12;7-5-1-2-6-9-8-4-10(6)3-5/h4-5,10-12H,6-9H2,1-3H3;8H,4-7H2,1-3H3;1-4H.
What are the key properties of 6-bromo-[1,2,4]triazolo[4,3-a]pyridine;tert-butyl 4-iodopiperidine-1-carboxylate;tert-butyl 4-([1,2,4]triazolo[4,3-a]pyridin-6-yl)piperidine-1-carboxylate?
6-bromo-[1,2,4]triazolo[4,3-a]pyridine;tert-butyl 4-iodopiperidine-1-carboxylate;tert-butyl 4-([1,2,4]triazolo[4,3-a]pyridin-6-yl)piperidine-1-carboxylate has a molecular weight of 811.56 g/mol, XLogP of 7.16, 1 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-[1,2,4]triazolo[4,3-a]pyridine;tert-butyl 4-iodopiperidine-1-carboxylate;tert-butyl 4-([1,2,4]triazolo[4,3-a]pyridin-6-yl)piperidine-1-carboxylate is sourced from PubChem (CID 157067142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).