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

C19H19ClN4O — CID 155534563

IUPACN-(4-chlorophenyl)-8-methoxy-1-methyl-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-6-amine
SMILESCOc1ccc2c(c1)C(Nc1ccc(Cl)cc1)CCc1nnc(C)n1-2
InChIInChI=1S/C19H19ClN4O/c1-12-22-23-19-10-8-17(21-14-5-3-13(20)4-6-14)16-11-15(25-2)7-9-18(16)24(12)19/h3-7,9,11,17,21H,8,10H2,1-2H3
InChIKeySKJPKYVVUNMHLO-UHFFFAOYSA-N
MW354.84 g/mol
LogP4.34
Rot. Bonds3

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

N-(4-chlorophenyl)-8-methoxy-1-methyl-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-6-amine (PubChem CID 155534563) has the molecular formula C19H19ClN4O and a molecular weight of 354.84 g/mol. Its IUPAC name is N-(4-chlorophenyl)-8-methoxy-1-methyl-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-6-amine.

Molecular Properties

Compound NameN-(4-chlorophenyl)-8-methoxy-1-methyl-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-6-amine
PubChem CID155534563
Molecular FormulaC19H19ClN4O
Molecular Weight354.84 g/mol
Exact Mass354.12
IUPAC NameN-(4-chlorophenyl)-8-methoxy-1-methyl-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-6-amine
SMILESCOc1ccc2c(c1)C(Nc1ccc(Cl)cc1)CCc1nnc(C)n1-2
InChIInChI=1S/C19H19ClN4O/c1-12-22-23-19-10-8-17(21-14-5-3-13(20)4-6-14)16-11-15(25-2)7-9-18(16)24(12)19/h3-7,9,11,17,21H,8,10H2,1-2H3
InChIKeySKJPKYVVUNMHLO-UHFFFAOYSA-N
XLogP4.34
TPSA51.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.84
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-(4-chlorophenyl)-8-methoxy-1-methyl-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-6-amine 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 N-(4-chlorophenyl)-8-methoxy-1-methyl-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-6-amine?
The IUPAC name of N-(4-chlorophenyl)-8-methoxy-1-methyl-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-6-amine (CID 155534563) is N-(4-chlorophenyl)-8-methoxy-1-methyl-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-6-amine.
What is the SMILES notation for N-(4-chlorophenyl)-8-methoxy-1-methyl-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-6-amine?
The canonical SMILES for N-(4-chlorophenyl)-8-methoxy-1-methyl-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-6-amine is COc1ccc2c(c1)C(Nc1ccc(Cl)cc1)CCc1nnc(C)n1-2.
What is the InChIKey of N-(4-chlorophenyl)-8-methoxy-1-methyl-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-6-amine?
The InChIKey is SKJPKYVVUNMHLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClN4O/c1-12-22-23-19-10-8-17(21-14-5-3-13(20)4-6-14)16-11-15(25-2)7-9-18(16)24(12)19/h3-7,9,11,17,21H,8,10H2,1-2H3.
What are the key properties of N-(4-chlorophenyl)-8-methoxy-1-methyl-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-6-amine?
N-(4-chlorophenyl)-8-methoxy-1-methyl-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-6-amine has a molecular weight of 354.84 g/mol, XLogP of 4.34, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chlorophenyl)-8-methoxy-1-methyl-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-6-amine is sourced from PubChem (CID 155534563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).