5-bromotriazolo[1,5-a]pyridine;tert-butyl 4-iodopiperidine-1-carboxylate;tert-butyl 4-(triazolo[1,5-a]pyridin-5-yl)piperidine-1-carboxylate;methane

C34H52BrIN8O4 — CID 159184266

IUPAC5-bromotriazolo[1,5-a]pyridine;tert-butyl 4-iodopiperidine-1-carboxylate;tert-butyl 4-(triazolo[1,5-a]pyridin-5-yl)piperidine-1-carboxylate;methane
SMILESBrc1ccn2nncc2c1.C.C.CC(C)(C)OC(=O)N1CCC(I)CC1.CC(C)(C)OC(=O)N1CCC(c2ccn3nncc3c2)CC1
InChIInChI=1S/C16H22N4O2.C10H18INO2.C6H4BrN3.2CH4/c1-16(2,3)22-15(21)19-7-4-12(5-8-19)13-6-9-20-14(10-13)11-17-18-20;1-10(2,3)14-9(13)12-6-4-8(11)5-7-12;7-5-1-2-10-6(3-5)4-8-9-10;;/h6,9-12H,4-5,7-8H2,1-3H3;8H,4-7H2,1-3H3;1-4H;2*1H4
InChIKeyKNGZZNXHMXTISM-UHFFFAOYSA-N
MW843.65 g/mol
LogP8.43
Rot. Bonds1

About 5-bromotriazolo[1,5-a]pyridine;tert-butyl 4-iodopiperidine-1-carboxylate;tert-butyl 4-(triazolo[1,5-a]pyridin-5-yl)piperidine-1-carboxylate;methane

5-bromotriazolo[1,5-a]pyridine;tert-butyl 4-iodopiperidine-1-carboxylate;tert-butyl 4-(triazolo[1,5-a]pyridin-5-yl)piperidine-1-carboxylate;methane (PubChem CID 159184266) has the molecular formula C34H52BrIN8O4 and a molecular weight of 843.65 g/mol. Its IUPAC name is 5-bromotriazolo[1,5-a]pyridine;tert-butyl 4-iodopiperidine-1-carboxylate;tert-butyl 4-(triazolo[1,5-a]pyridin-5-yl)piperidine-1-carboxylate;methane.

Molecular Properties

Compound Name5-bromotriazolo[1,5-a]pyridine;tert-butyl 4-iodopiperidine-1-carboxylate;tert-butyl 4-(triazolo[1,5-a]pyridin-5-yl)piperidine-1-carboxylate;methane
PubChem CID159184266
Molecular FormulaC34H52BrIN8O4
Molecular Weight843.65 g/mol
Exact Mass842.23
IUPAC Name5-bromotriazolo[1,5-a]pyridine;tert-butyl 4-iodopiperidine-1-carboxylate;tert-butyl 4-(triazolo[1,5-a]pyridin-5-yl)piperidine-1-carboxylate;methane
SMILESBrc1ccn2nncc2c1.C.C.CC(C)(C)OC(=O)N1CCC(I)CC1.CC(C)(C)OC(=O)N1CCC(c2ccn3nncc3c2)CC1
InChIInChI=1S/C16H22N4O2.C10H18INO2.C6H4BrN3.2CH4/c1-16(2,3)22-15(21)19-7-4-12(5-8-19)13-6-9-20-14(10-13)11-17-18-20;1-10(2,3)14-9(13)12-6-4-8(11)5-7-12;7-5-1-2-10-6(3-5)4-8-9-10;;/h6,9-12H,4-5,7-8H2,1-3H3;8H,4-7H2,1-3H3;1-4H;2*1H4
InChIKeyKNGZZNXHMXTISM-UHFFFAOYSA-N
XLogP8.43
TPSA119.46 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds1
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500843.65
LogP ≤ 58.43
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'}

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Frequently Asked Questions

What is the IUPAC name of 5-bromotriazolo[1,5-a]pyridine;tert-butyl 4-iodopiperidine-1-carboxylate;tert-butyl 4-(triazolo[1,5-a]pyridin-5-yl)piperidine-1-carboxylate;methane?
The IUPAC name of 5-bromotriazolo[1,5-a]pyridine;tert-butyl 4-iodopiperidine-1-carboxylate;tert-butyl 4-(triazolo[1,5-a]pyridin-5-yl)piperidine-1-carboxylate;methane (CID 159184266) is 5-bromotriazolo[1,5-a]pyridine;tert-butyl 4-iodopiperidine-1-carboxylate;tert-butyl 4-(triazolo[1,5-a]pyridin-5-yl)piperidine-1-carboxylate;methane.
What is the SMILES notation for 5-bromotriazolo[1,5-a]pyridine;tert-butyl 4-iodopiperidine-1-carboxylate;tert-butyl 4-(triazolo[1,5-a]pyridin-5-yl)piperidine-1-carboxylate;methane?
The canonical SMILES for 5-bromotriazolo[1,5-a]pyridine;tert-butyl 4-iodopiperidine-1-carboxylate;tert-butyl 4-(triazolo[1,5-a]pyridin-5-yl)piperidine-1-carboxylate;methane is Brc1ccn2nncc2c1.C.C.CC(C)(C)OC(=O)N1CCC(I)CC1.CC(C)(C)OC(=O)N1CCC(c2ccn3nncc3c2)CC1.
What is the InChIKey of 5-bromotriazolo[1,5-a]pyridine;tert-butyl 4-iodopiperidine-1-carboxylate;tert-butyl 4-(triazolo[1,5-a]pyridin-5-yl)piperidine-1-carboxylate;methane?
The InChIKey is KNGZZNXHMXTISM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4O2.C10H18INO2.C6H4BrN3.2CH4/c1-16(2,3)22-15(21)19-7-4-12(5-8-19)13-6-9-20-14(10-13)11-17-18-20;1-10(2,3)14-9(13)12-6-4-8(11)5-7-12;7-5-1-2-10-6(3-5)4-8-9-10;;/h6,9-12H,4-5,7-8H2,1-3H3;8H,4-7H2,1-3H3;1-4H;2*1H4.
What are the key properties of 5-bromotriazolo[1,5-a]pyridine;tert-butyl 4-iodopiperidine-1-carboxylate;tert-butyl 4-(triazolo[1,5-a]pyridin-5-yl)piperidine-1-carboxylate;methane?
5-bromotriazolo[1,5-a]pyridine;tert-butyl 4-iodopiperidine-1-carboxylate;tert-butyl 4-(triazolo[1,5-a]pyridin-5-yl)piperidine-1-carboxylate;methane has a molecular weight of 843.65 g/mol, XLogP of 8.43, 1 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromotriazolo[1,5-a]pyridine;tert-butyl 4-iodopiperidine-1-carboxylate;tert-butyl 4-(triazolo[1,5-a]pyridin-5-yl)piperidine-1-carboxylate;methane is sourced from PubChem (CID 159184266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).