tert-butyl 3-bromo-5,6-dihydroimidazo[1,2-c]triazole-4-carboxylate

C9H13BrN4O2 — CID 146661992

IUPACtert-butyl 3-bromo-5,6-dihydroimidazo[1,2-c]triazole-4-carboxylate
SMILESCC(C)(C)OC(=O)N1CCn2nnc(Br)c21
InChIInChI=1S/C9H13BrN4O2/c1-9(2,3)16-8(15)13-4-5-14-7(13)6(10)11-12-14/h4-5H2,1-3H3
InChIKeyBERFDEUZCBZCKX-UHFFFAOYSA-N
MW289.13 g/mol
LogP1.80
Rot. Bonds

About tert-butyl 3-bromo-5,6-dihydroimidazo[1,2-c]triazole-4-carboxylate

tert-butyl 3-bromo-5,6-dihydroimidazo[1,2-c]triazole-4-carboxylate (PubChem CID 146661992) has the molecular formula C9H13BrN4O2 and a molecular weight of 289.13 g/mol. Its IUPAC name is tert-butyl 3-bromo-5,6-dihydroimidazo[1,2-c]triazole-4-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-bromo-5,6-dihydroimidazo[1,2-c]triazole-4-carboxylate
PubChem CID146661992
Molecular FormulaC9H13BrN4O2
Molecular Weight289.13 g/mol
Exact Mass288.02
IUPAC Nametert-butyl 3-bromo-5,6-dihydroimidazo[1,2-c]triazole-4-carboxylate
SMILESCC(C)(C)OC(=O)N1CCn2nnc(Br)c21
InChIInChI=1S/C9H13BrN4O2/c1-9(2,3)16-8(15)13-4-5-14-7(13)6(10)11-12-14/h4-5H2,1-3H3
InChIKeyBERFDEUZCBZCKX-UHFFFAOYSA-N
XLogP1.80
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.13
LogP ≤ 51.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-O-tert-butyl 3-O-methyl 5,6-dihydroimidazo[1,2-c]triazole-3,4-dicarboxylate
CID 147149978
tert-butyl 3-bromo-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepine-5-carboxylate
CID 170622146
tert-butyl (2S,3R)-3-(4-bromo-5-methyltriazol-1-yl)-2-methylpyrrolidine-1-carboxylate
CID 178013756
tert-butyl 6-bromo-5-methyl-2,3-dihydro-1,4-oxazine-4-carboxylate
CID 172993096
tert-butyl 5-bromo-3-methyltriazole-4-carboxylate
CID 130597548
tert-butyl 8-oxo-2-(trifluoromethyl)-5,6-dihydro-[1,2,4]triazolo[1,5-a]pyrazine-7-carboxylate
CID 68523653
tert-butyl 3-(aminomethyl)-6,7-dihydro-4H-triazolo[1,5-a]pyrazine-5-carboxylate
CID 83854645
tert-butyl 3-(5-bromo-3-methyltriazole-4-carbonyl)pyrrolidine-1-carboxylate
CID 107092128
tert-butyl 3-(6-iodopyridazin-3-yl)-2-oxoimidazolidine-1-carboxylate
CID 59277172
tert-butyl 3,3-dimethyl-2-methylidenepyrrolidine-1-carboxylate
CID 123959315
tert-butyl (2R,4R)-4-(4-bromo-5-methyltriazol-1-yl)-2-methylpiperidine-1-carboxylate
CID 178013659
tert-butyl 2-bromo-4-oxo-6,7-dihydro-[1,3]thiazolo[5,4-c]pyridine-5-carboxylate
CID 90284882

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-bromo-5,6-dihydroimidazo[1,2-c]triazole-4-carboxylate?
The IUPAC name of tert-butyl 3-bromo-5,6-dihydroimidazo[1,2-c]triazole-4-carboxylate (CID 146661992) is tert-butyl 3-bromo-5,6-dihydroimidazo[1,2-c]triazole-4-carboxylate.
What is the SMILES notation for tert-butyl 3-bromo-5,6-dihydroimidazo[1,2-c]triazole-4-carboxylate?
The canonical SMILES for tert-butyl 3-bromo-5,6-dihydroimidazo[1,2-c]triazole-4-carboxylate is CC(C)(C)OC(=O)N1CCn2nnc(Br)c21.
What is the InChIKey of tert-butyl 3-bromo-5,6-dihydroimidazo[1,2-c]triazole-4-carboxylate?
The InChIKey is BERFDEUZCBZCKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13BrN4O2/c1-9(2,3)16-8(15)13-4-5-14-7(13)6(10)11-12-14/h4-5H2,1-3H3.
What are the key properties of tert-butyl 3-bromo-5,6-dihydroimidazo[1,2-c]triazole-4-carboxylate?
tert-butyl 3-bromo-5,6-dihydroimidazo[1,2-c]triazole-4-carboxylate has a molecular weight of 289.13 g/mol, XLogP of 1.80, 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-dihydroimidazo[1,2-c]triazole-4-carboxylate is sourced from PubChem (CID 146661992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).