tert-butyl N-[4-(2-bromo-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl)-2-nitrophenyl]carbamate

C16H15BrN6O4 — CID 68588601

IUPACtert-butyl N-[4-(2-bromo-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl)-2-nitrophenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ccc(-c2nccc3nc(Br)nn23)cc1[N+](=O)[O-]
InChIInChI=1S/C16H15BrN6O4/c1-16(2,3)27-15(24)19-10-5-4-9(8-11(10)23(25)26)13-18-7-6-12-20-14(17)21-22(12)13/h4-8H,1-3H3,(H,19,24)
InChIKeyHOIFYNZXJKSIHA-UHFFFAOYSA-N
MW435.24 g/mol
LogP3.81
Rot. Bonds3

About tert-butyl N-[4-(2-bromo-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl)-2-nitrophenyl]carbamate

tert-butyl N-[4-(2-bromo-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl)-2-nitrophenyl]carbamate (PubChem CID 68588601) has the molecular formula C16H15BrN6O4 and a molecular weight of 435.24 g/mol. Its IUPAC name is tert-butyl N-[4-(2-bromo-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl)-2-nitrophenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-(2-bromo-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl)-2-nitrophenyl]carbamate
PubChem CID68588601
Molecular FormulaC16H15BrN6O4
Molecular Weight435.24 g/mol
Exact Mass434.03
IUPAC Nametert-butyl N-[4-(2-bromo-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl)-2-nitrophenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ccc(-c2nccc3nc(Br)nn23)cc1[N+](=O)[O-]
InChIInChI=1S/C16H15BrN6O4/c1-16(2,3)27-15(24)19-10-5-4-9(8-11(10)23(25)26)13-18-7-6-12-20-14(17)21-22(12)13/h4-8H,1-3H3,(H,19,24)
InChIKeyHOIFYNZXJKSIHA-UHFFFAOYSA-N
XLogP3.81
TPSA124.55 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.24
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-(2-bromo-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl)-2-nitrophenyl]carbamate?
The IUPAC name of tert-butyl N-[4-(2-bromo-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl)-2-nitrophenyl]carbamate (CID 68588601) is tert-butyl N-[4-(2-bromo-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl)-2-nitrophenyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-(2-bromo-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl)-2-nitrophenyl]carbamate?
The canonical SMILES for tert-butyl N-[4-(2-bromo-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl)-2-nitrophenyl]carbamate is CC(C)(C)OC(=O)Nc1ccc(-c2nccc3nc(Br)nn23)cc1[N+](=O)[O-].
What is the InChIKey of tert-butyl N-[4-(2-bromo-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl)-2-nitrophenyl]carbamate?
The InChIKey is HOIFYNZXJKSIHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrN6O4/c1-16(2,3)27-15(24)19-10-5-4-9(8-11(10)23(25)26)13-18-7-6-12-20-14(17)21-22(12)13/h4-8H,1-3H3,(H,19,24).
What are the key properties of tert-butyl N-[4-(2-bromo-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl)-2-nitrophenyl]carbamate?
tert-butyl N-[4-(2-bromo-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl)-2-nitrophenyl]carbamate has a molecular weight of 435.24 g/mol, XLogP of 3.81, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-(2-bromo-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl)-2-nitrophenyl]carbamate is sourced from PubChem (CID 68588601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).