tert-butyl N-(2-bromo-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-7-yl)carbamate

C11H17BrN4O2 — CID 90383455

IUPACtert-butyl N-(2-bromo-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-7-yl)carbamate
SMILESCC(C)(C)OC(=O)NC1CCn2nc(Br)nc2C1
InChIInChI=1S/C11H17BrN4O2/c1-11(2,3)18-10(17)13-7-4-5-16-8(6-7)14-9(12)15-16/h7H,4-6H2,1-3H3,(H,13,17)
InChIKeyZLJDXIJSSRRZIK-UHFFFAOYSA-N
MW317.19 g/mol
LogP1.88
Rot. Bonds1

About tert-butyl N-(2-bromo-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-7-yl)carbamate

tert-butyl N-(2-bromo-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-7-yl)carbamate (PubChem CID 90383455) has the molecular formula C11H17BrN4O2 and a molecular weight of 317.19 g/mol. Its IUPAC name is tert-butyl N-(2-bromo-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-7-yl)carbamate.

Molecular Properties

Compound Nametert-butyl N-(2-bromo-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-7-yl)carbamate
PubChem CID90383455
Molecular FormulaC11H17BrN4O2
Molecular Weight317.19 g/mol
Exact Mass316.05
IUPAC Nametert-butyl N-(2-bromo-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-7-yl)carbamate
SMILESCC(C)(C)OC(=O)NC1CCn2nc(Br)nc2C1
InChIInChI=1S/C11H17BrN4O2/c1-11(2,3)18-10(17)13-7-4-5-16-8(6-7)14-9(12)15-16/h7H,4-6H2,1-3H3,(H,13,17)
InChIKeyZLJDXIJSSRRZIK-UHFFFAOYSA-N
XLogP1.88
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.19
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(2-bromo-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-7-yl)carbamate?
The IUPAC name of tert-butyl N-(2-bromo-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-7-yl)carbamate (CID 90383455) is tert-butyl N-(2-bromo-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-7-yl)carbamate.
What is the SMILES notation for tert-butyl N-(2-bromo-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-7-yl)carbamate?
The canonical SMILES for tert-butyl N-(2-bromo-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-7-yl)carbamate is CC(C)(C)OC(=O)NC1CCn2nc(Br)nc2C1.
What is the InChIKey of tert-butyl N-(2-bromo-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-7-yl)carbamate?
The InChIKey is ZLJDXIJSSRRZIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17BrN4O2/c1-11(2,3)18-10(17)13-7-4-5-16-8(6-7)14-9(12)15-16/h7H,4-6H2,1-3H3,(H,13,17).
What are the key properties of tert-butyl N-(2-bromo-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-7-yl)carbamate?
tert-butyl N-(2-bromo-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-7-yl)carbamate has a molecular weight of 317.19 g/mol, XLogP of 1.88, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(2-bromo-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-7-yl)carbamate is sourced from PubChem (CID 90383455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).