tert-butyl 3-bromo-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepine-5-carboxylate

C11H17BrN4O2 — CID 170622146

IUPACtert-butyl 3-bromo-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepine-5-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCn2nnc(Br)c2C1
InChIInChI=1S/C11H17BrN4O2/c1-11(2,3)18-10(17)15-5-4-6-16-8(7-15)9(12)13-14-16/h4-7H2,1-3H3
InChIKeyLQFYSLVYOFUYIN-UHFFFAOYSA-N
MW317.19 g/mol
LogP2.18
Rot. Bonds

About tert-butyl 3-bromo-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepine-5-carboxylate

tert-butyl 3-bromo-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepine-5-carboxylate (PubChem CID 170622146) has the molecular formula C11H17BrN4O2 and a molecular weight of 317.19 g/mol. Its IUPAC name is tert-butyl 3-bromo-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepine-5-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-bromo-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepine-5-carboxylate
PubChem CID170622146
Molecular FormulaC11H17BrN4O2
Molecular Weight317.19 g/mol
Exact Mass316.05
IUPAC Nametert-butyl 3-bromo-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepine-5-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCn2nnc(Br)c2C1
InChIInChI=1S/C11H17BrN4O2/c1-11(2,3)18-10(17)15-5-4-6-16-8(7-15)9(12)13-14-16/h4-7H2,1-3H3
InChIKeyLQFYSLVYOFUYIN-UHFFFAOYSA-N
XLogP2.18
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 ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl 3-carbamoyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate
CID 170622419
tert-butyl 3-(aminomethyl)-6,7-dihydro-4H-triazolo[1,5-a]pyrazine-5-carboxylate
CID 83854645
tert-butyl 3-bromo-5,6-dihydroimidazo[1,2-c]triazole-4-carboxylate
CID 146661992
tert-butyl 3-chloro-2-(hydroxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate
CID 170523934
tert-butyl 3-(aminomethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate
CID 165367461
5-O-tert-butyl 2-O-methyl 3-iodo-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2,5-dicarboxylate
CID 169126195
tert-butyl azetidine-1-carboxylate iodide
CID 86693715
5-O-tert-butyl 2-O-methyl 3-ethyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2,5-dicarboxylate
CID 170622132
tert-butyl 3-chloro-2-(propan-2-ylcarbamoyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate
CID 170622351
tert-butyl 3-chloro-2-[methoxy(methyl)carbamoyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate
CID 170352612
tert-butyl 6-methyl-3,5-dihydro-2H-pyrazine-4-carboxylate;ethane
CID 145066707
tert-butyl 2-methylsulfanyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate
CID 169145324

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-bromo-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepine-5-carboxylate?
The IUPAC name of tert-butyl 3-bromo-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepine-5-carboxylate (CID 170622146) is tert-butyl 3-bromo-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepine-5-carboxylate.
What is the SMILES notation for tert-butyl 3-bromo-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepine-5-carboxylate?
The canonical SMILES for tert-butyl 3-bromo-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepine-5-carboxylate is CC(C)(C)OC(=O)N1CCCn2nnc(Br)c2C1.
What is the InChIKey of tert-butyl 3-bromo-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepine-5-carboxylate?
The InChIKey is LQFYSLVYOFUYIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17BrN4O2/c1-11(2,3)18-10(17)15-5-4-6-16-8(7-15)9(12)13-14-16/h4-7H2,1-3H3.
What are the key properties of tert-butyl 3-bromo-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepine-5-carboxylate?
tert-butyl 3-bromo-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepine-5-carboxylate has a molecular weight of 317.19 g/mol, XLogP of 2.18, 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-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepine-5-carboxylate is sourced from PubChem (CID 170622146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).