tert-butyl N-(8-bromo-[1,2,4]triazolo[4,3-a]pyridin-6-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

C16H21BrN4O4 — CID 171484727

IUPACtert-butyl N-(8-bromo-[1,2,4]triazolo[4,3-a]pyridin-6-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
SMILESCC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)c1cc(Br)c2nncn2c1
InChIInChI=1S/C16H21BrN4O4/c1-15(2,3)24-13(22)21(14(23)25-16(4,5)6)10-7-11(17)12-19-18-9-20(12)8-10/h7-9H,1-6H3
InChIKeyBZKOCYJTOYQFGA-UHFFFAOYSA-N
MW413.27 g/mol
LogP4.17
Rot. Bonds1

About tert-butyl N-(8-bromo-[1,2,4]triazolo[4,3-a]pyridin-6-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

tert-butyl N-(8-bromo-[1,2,4]triazolo[4,3-a]pyridin-6-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (PubChem CID 171484727) has the molecular formula C16H21BrN4O4 and a molecular weight of 413.27 g/mol. Its IUPAC name is tert-butyl N-(8-bromo-[1,2,4]triazolo[4,3-a]pyridin-6-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-(8-bromo-[1,2,4]triazolo[4,3-a]pyridin-6-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
PubChem CID171484727
Molecular FormulaC16H21BrN4O4
Molecular Weight413.27 g/mol
Exact Mass412.07
IUPAC Nametert-butyl N-(8-bromo-[1,2,4]triazolo[4,3-a]pyridin-6-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
SMILESCC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)c1cc(Br)c2nncn2c1
InChIInChI=1S/C16H21BrN4O4/c1-15(2,3)24-13(22)21(14(23)25-16(4,5)6)10-7-11(17)12-19-18-9-20(12)8-10/h7-9H,1-6H3
InChIKeyBZKOCYJTOYQFGA-UHFFFAOYSA-N
XLogP4.17
TPSA86.03 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.27
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(8-bromo-[1,2,4]triazolo[4,3-a]pyridin-6-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The IUPAC name of tert-butyl N-(8-bromo-[1,2,4]triazolo[4,3-a]pyridin-6-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (CID 171484727) is tert-butyl N-(8-bromo-[1,2,4]triazolo[4,3-a]pyridin-6-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.
What is the SMILES notation for tert-butyl N-(8-bromo-[1,2,4]triazolo[4,3-a]pyridin-6-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The canonical SMILES for tert-butyl N-(8-bromo-[1,2,4]triazolo[4,3-a]pyridin-6-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is CC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)c1cc(Br)c2nncn2c1.
What is the InChIKey of tert-butyl N-(8-bromo-[1,2,4]triazolo[4,3-a]pyridin-6-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The InChIKey is BZKOCYJTOYQFGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21BrN4O4/c1-15(2,3)24-13(22)21(14(23)25-16(4,5)6)10-7-11(17)12-19-18-9-20(12)8-10/h7-9H,1-6H3.
What are the key properties of tert-butyl N-(8-bromo-[1,2,4]triazolo[4,3-a]pyridin-6-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
tert-butyl N-(8-bromo-[1,2,4]triazolo[4,3-a]pyridin-6-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate has a molecular weight of 413.27 g/mol, XLogP of 4.17, 1 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(8-bromo-[1,2,4]triazolo[4,3-a]pyridin-6-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is sourced from PubChem (CID 171484727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).