3-bromo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine

C7H10BrN3 — CID 83681505

IUPAC3-bromo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
SMILESBrc1nnc2n1CCCCC2
InChIInChI=1S/C7H10BrN3/c8-7-10-9-6-4-2-1-3-5-11(6)7/h1-5H2
InChIKeyXHYFKXLYHPYMOO-UHFFFAOYSA-N
MW216.08 g/mol
LogP1.77
Rot. Bonds

About 3-bromo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine

3-bromo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine (PubChem CID 83681505) has the molecular formula C7H10BrN3 and a molecular weight of 216.08 g/mol. Its IUPAC name is 3-bromo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine.

Molecular Properties

Compound Name3-bromo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
PubChem CID83681505
Molecular FormulaC7H10BrN3
Molecular Weight216.08 g/mol
Exact Mass215.01
IUPAC Name3-bromo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
SMILESBrc1nnc2n1CCCCC2
InChIInChI=1S/C7H10BrN3/c8-7-10-9-6-4-2-1-3-5-11(6)7/h1-5H2
InChIKeyXHYFKXLYHPYMOO-UHFFFAOYSA-N
XLogP1.77
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.08
LogP ≤ 51.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-Methyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
CID 4364917
(6,7,8,9-Tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)-acetonitrile
CID 2849424
3-cyclopropyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
CID 2420710
5H,6H,7H,8H,9H-(1,2,4)triazolo(4,3-a)azepin-3-ylmethanamine
CID 4961908
2-(5H,6H,7H,8H,9H-(1,2,4)triazolo(4,3-a)azepin-3-yl)ethan-1-amine
CID 16370764
3-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-yl}propan-1-amine hydrochloride
CID 54595449
3-(trifluoromethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
CID 135031721
6,7,8,9-Tetrahydro-5H-(1,2,4)triazolo(1,5-a)azepine
CID 15496062
1,2,4-Triazolo[4,5-a]azepane
CID 67390750
7,7-Difluoro-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-a]azepine
CID 117709821
5,9-difluoro-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
CID 117709822
7-fluoro-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
CID 117709823

Frequently Asked Questions

What is the IUPAC name of 3-bromo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine?
The IUPAC name of 3-bromo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine (CID 83681505) is 3-bromo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine.
What is the SMILES notation for 3-bromo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine?
The canonical SMILES for 3-bromo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine is Brc1nnc2n1CCCCC2.
What is the InChIKey of 3-bromo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine?
The InChIKey is XHYFKXLYHPYMOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10BrN3/c8-7-10-9-6-4-2-1-3-5-11(6)7/h1-5H2.
What are the key properties of 3-bromo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine?
3-bromo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine has a molecular weight of 216.08 g/mol, XLogP of 1.77, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine is sourced from PubChem (CID 83681505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).