tert-butyl 3-bromo-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carboxylate

C11H17BrN4O2 — CID 67980981

IUPACtert-butyl 3-bromo-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2nnc(Br)n2CC1
InChIInChI=1S/C11H17BrN4O2/c1-11(2,3)18-10(17)15-5-4-8-13-14-9(12)16(8)7-6-15/h4-7H2,1-3H3
InChIKeyHGFYKMIOCPRKGC-UHFFFAOYSA-N
MW317.19 g/mol
LogP1.83
Rot. Bonds

About tert-butyl 3-bromo-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carboxylate

tert-butyl 3-bromo-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carboxylate (PubChem CID 67980981) has the molecular formula C11H17BrN4O2 and a molecular weight of 317.19 g/mol. Its IUPAC name is tert-butyl 3-bromo-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-bromo-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carboxylate
PubChem CID67980981
Molecular FormulaC11H17BrN4O2
Molecular Weight317.19 g/mol
Exact Mass316.05
IUPAC Nametert-butyl 3-bromo-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2nnc(Br)n2CC1
InChIInChI=1S/C11H17BrN4O2/c1-11(2,3)18-10(17)15-5-4-8-13-14-9(12)16(8)7-6-15/h4-7H2,1-3H3
InChIKeyHGFYKMIOCPRKGC-UHFFFAOYSA-N
XLogP1.83
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.19
LogP ≤ 51.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze tert-butyl 3-bromo-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-bromo-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carboxylate?
The IUPAC name of tert-butyl 3-bromo-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carboxylate (CID 67980981) is tert-butyl 3-bromo-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carboxylate.
What is the SMILES notation for tert-butyl 3-bromo-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carboxylate?
The canonical SMILES for tert-butyl 3-bromo-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carboxylate is CC(C)(C)OC(=O)N1CCc2nnc(Br)n2CC1.
What is the InChIKey of tert-butyl 3-bromo-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carboxylate?
The InChIKey is HGFYKMIOCPRKGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17BrN4O2/c1-11(2,3)18-10(17)15-5-4-8-13-14-9(12)16(8)7-6-15/h4-7H2,1-3H3.
What are the key properties of tert-butyl 3-bromo-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carboxylate?
tert-butyl 3-bromo-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carboxylate has a molecular weight of 317.19 g/mol, XLogP of 1.83, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-bromo-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carboxylate is sourced from PubChem (CID 67980981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).