(7R)-9-bromo-1-methyl-6,7-dihydro-5H-triazolo[5,1-a][2]benzazepin-7-amine

C12H13BrN4 — CID 162495363

IUPAC(7R)-9-bromo-1-methyl-6,7-dihydro-5H-triazolo[5,1-a][2]benzazepin-7-amine
SMILESCc1nnn2c1-c1ccc(Br)cc1[C@H](N)CC2
InChIInChI=1S/C12H13BrN4/c1-7-12-9-3-2-8(13)6-10(9)11(14)4-5-17(12)16-15-7/h2-3,6,11H,4-5,14H2,1H3/t11-/m1/s1
InChIKeyOQXNAYONGQFOMY-LLVKDONJSA-N
MW293.17 g/mol
LogP2.42
Rot. Bonds

About (7R)-9-bromo-1-methyl-6,7-dihydro-5H-triazolo[5,1-a][2]benzazepin-7-amine

(7R)-9-bromo-1-methyl-6,7-dihydro-5H-triazolo[5,1-a][2]benzazepin-7-amine (PubChem CID 162495363) has the molecular formula C12H13BrN4 and a molecular weight of 293.17 g/mol. Its IUPAC name is (7R)-9-bromo-1-methyl-6,7-dihydro-5H-triazolo[5,1-a][2]benzazepin-7-amine.

Molecular Properties

Compound Name(7R)-9-bromo-1-methyl-6,7-dihydro-5H-triazolo[5,1-a][2]benzazepin-7-amine
PubChem CID162495363
Molecular FormulaC12H13BrN4
Molecular Weight293.17 g/mol
Exact Mass292.03
IUPAC Name(7R)-9-bromo-1-methyl-6,7-dihydro-5H-triazolo[5,1-a][2]benzazepin-7-amine
SMILESCc1nnn2c1-c1ccc(Br)cc1[C@H](N)CC2
InChIInChI=1S/C12H13BrN4/c1-7-12-9-3-2-8(13)6-10(9)11(14)4-5-17(12)16-15-7/h2-3,6,11H,4-5,14H2,1H3/t11-/m1/s1
InChIKeyOQXNAYONGQFOMY-LLVKDONJSA-N
XLogP2.42
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.17
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (7R)-9-bromo-1-methyl-6,7-dihydro-5H-triazolo[5,1-a][2]benzazepin-7-amine?
The IUPAC name of (7R)-9-bromo-1-methyl-6,7-dihydro-5H-triazolo[5,1-a][2]benzazepin-7-amine (CID 162495363) is (7R)-9-bromo-1-methyl-6,7-dihydro-5H-triazolo[5,1-a][2]benzazepin-7-amine.
What is the SMILES notation for (7R)-9-bromo-1-methyl-6,7-dihydro-5H-triazolo[5,1-a][2]benzazepin-7-amine?
The canonical SMILES for (7R)-9-bromo-1-methyl-6,7-dihydro-5H-triazolo[5,1-a][2]benzazepin-7-amine is Cc1nnn2c1-c1ccc(Br)cc1[C@H](N)CC2.
What is the InChIKey of (7R)-9-bromo-1-methyl-6,7-dihydro-5H-triazolo[5,1-a][2]benzazepin-7-amine?
The InChIKey is OQXNAYONGQFOMY-LLVKDONJSA-N. The full InChI is InChI=1S/C12H13BrN4/c1-7-12-9-3-2-8(13)6-10(9)11(14)4-5-17(12)16-15-7/h2-3,6,11H,4-5,14H2,1H3/t11-/m1/s1.
What are the key properties of (7R)-9-bromo-1-methyl-6,7-dihydro-5H-triazolo[5,1-a][2]benzazepin-7-amine?
(7R)-9-bromo-1-methyl-6,7-dihydro-5H-triazolo[5,1-a][2]benzazepin-7-amine has a molecular weight of 293.17 g/mol, XLogP of 2.42, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (7R)-9-bromo-1-methyl-6,7-dihydro-5H-triazolo[5,1-a][2]benzazepin-7-amine is sourced from PubChem (CID 162495363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).