(1-bromo-8-chloro-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-5-yl)methanamine

C12H12BrClN4 — CID 175045847

IUPAC(1-bromo-8-chloro-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-5-yl)methanamine
SMILESNCC1Cc2cc(Cl)ccc2-n2c(Br)nnc2C1
InChIInChI=1S/C12H12BrClN4/c13-12-17-16-11-4-7(6-15)3-8-5-9(14)1-2-10(8)18(11)12/h1-2,5,7H,3-4,6,15H2
InChIKeyKBDOSKQSCHEEIY-UHFFFAOYSA-N
MW327.61 g/mol
LogP2.36
Rot. Bonds1

About (1-bromo-8-chloro-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-5-yl)methanamine

(1-bromo-8-chloro-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-5-yl)methanamine (PubChem CID 175045847) has the molecular formula C12H12BrClN4 and a molecular weight of 327.61 g/mol. Its IUPAC name is (1-bromo-8-chloro-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-5-yl)methanamine.

Molecular Properties

Compound Name(1-bromo-8-chloro-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-5-yl)methanamine
PubChem CID175045847
Molecular FormulaC12H12BrClN4
Molecular Weight327.61 g/mol
Exact Mass325.99
IUPAC Name(1-bromo-8-chloro-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-5-yl)methanamine
SMILESNCC1Cc2cc(Cl)ccc2-n2c(Br)nnc2C1
InChIInChI=1S/C12H12BrClN4/c13-12-17-16-11-4-7(6-15)3-8-5-9(14)1-2-10(8)18(11)12/h1-2,5,7H,3-4,6,15H2
InChIKeyKBDOSKQSCHEEIY-UHFFFAOYSA-N
XLogP2.36
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.61
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (1-bromo-8-chloro-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-5-yl)methanamine 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 (1-bromo-8-chloro-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-5-yl)methanamine?
The IUPAC name of (1-bromo-8-chloro-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-5-yl)methanamine (CID 175045847) is (1-bromo-8-chloro-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-5-yl)methanamine.
What is the SMILES notation for (1-bromo-8-chloro-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-5-yl)methanamine?
The canonical SMILES for (1-bromo-8-chloro-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-5-yl)methanamine is NCC1Cc2cc(Cl)ccc2-n2c(Br)nnc2C1.
What is the InChIKey of (1-bromo-8-chloro-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-5-yl)methanamine?
The InChIKey is KBDOSKQSCHEEIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrClN4/c13-12-17-16-11-4-7(6-15)3-8-5-9(14)1-2-10(8)18(11)12/h1-2,5,7H,3-4,6,15H2.
What are the key properties of (1-bromo-8-chloro-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-5-yl)methanamine?
(1-bromo-8-chloro-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-5-yl)methanamine has a molecular weight of 327.61 g/mol, XLogP of 2.36, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1-bromo-8-chloro-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-5-yl)methanamine is sourced from PubChem (CID 175045847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).