8-bromo-N-(4-chlorophenyl)-1-methyl-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-6-amine

C18H16BrClN4 — CID 147823626

IUPAC8-bromo-N-(4-chlorophenyl)-1-methyl-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-6-amine
SMILESCc1nnc2n1-c1ccc(Br)cc1C(Nc1ccc(Cl)cc1)CC2
InChIInChI=1S/C18H16BrClN4/c1-11-22-23-18-9-7-16(21-14-5-3-13(20)4-6-14)15-10-12(19)2-8-17(15)24(11)18/h2-6,8,10,16,21H,7,9H2,1H3
InChIKeyHPSDSCHZDSWQNW-UHFFFAOYSA-N
MW403.71 g/mol
LogP5.09
Rot. Bonds2

About 8-bromo-N-(4-chlorophenyl)-1-methyl-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-6-amine

8-bromo-N-(4-chlorophenyl)-1-methyl-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-6-amine (PubChem CID 147823626) has the molecular formula C18H16BrClN4 and a molecular weight of 403.71 g/mol. Its IUPAC name is 8-bromo-N-(4-chlorophenyl)-1-methyl-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-6-amine.

Molecular Properties

Compound Name8-bromo-N-(4-chlorophenyl)-1-methyl-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-6-amine
PubChem CID147823626
Molecular FormulaC18H16BrClN4
Molecular Weight403.71 g/mol
Exact Mass402.02
IUPAC Name8-bromo-N-(4-chlorophenyl)-1-methyl-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-6-amine
SMILESCc1nnc2n1-c1ccc(Br)cc1C(Nc1ccc(Cl)cc1)CC2
InChIInChI=1S/C18H16BrClN4/c1-11-22-23-18-9-7-16(21-14-5-3-13(20)4-6-14)15-10-12(19)2-8-17(15)24(11)18/h2-6,8,10,16,21H,7,9H2,1H3
InChIKeyHPSDSCHZDSWQNW-UHFFFAOYSA-N
XLogP5.09
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.71
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 8-bromo-N-(4-chlorophenyl)-1-methyl-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-6-amine?
The IUPAC name of 8-bromo-N-(4-chlorophenyl)-1-methyl-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-6-amine (CID 147823626) is 8-bromo-N-(4-chlorophenyl)-1-methyl-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-6-amine.
What is the SMILES notation for 8-bromo-N-(4-chlorophenyl)-1-methyl-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-6-amine?
The canonical SMILES for 8-bromo-N-(4-chlorophenyl)-1-methyl-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-6-amine is Cc1nnc2n1-c1ccc(Br)cc1C(Nc1ccc(Cl)cc1)CC2.
What is the InChIKey of 8-bromo-N-(4-chlorophenyl)-1-methyl-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-6-amine?
The InChIKey is HPSDSCHZDSWQNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16BrClN4/c1-11-22-23-18-9-7-16(21-14-5-3-13(20)4-6-14)15-10-12(19)2-8-17(15)24(11)18/h2-6,8,10,16,21H,7,9H2,1H3.
What are the key properties of 8-bromo-N-(4-chlorophenyl)-1-methyl-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-6-amine?
8-bromo-N-(4-chlorophenyl)-1-methyl-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-6-amine has a molecular weight of 403.71 g/mol, XLogP of 5.09, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-bromo-N-(4-chlorophenyl)-1-methyl-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-6-amine is sourced from PubChem (CID 147823626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).