1-N-(9-bromo-1-methyl-6,7-dihydro-5H-triazolo[5,1-a][2]benzazepin-7-yl)-2-N,2-N-dimethylbenzene-1,2-diamine

C20H22BrN5 — CID 162495254

IUPAC1-N-(9-bromo-1-methyl-6,7-dihydro-5H-triazolo[5,1-a][2]benzazepin-7-yl)-2-N,2-N-dimethylbenzene-1,2-diamine
SMILESCc1nnn2c1-c1ccc(Br)cc1C(Nc1ccccc1N(C)C)CC2
InChIInChI=1S/C20H22BrN5/c1-13-20-15-9-8-14(21)12-16(15)17(10-11-26(20)24-23-13)22-18-6-4-5-7-19(18)25(2)3/h4-9,12,17,22H,10-11H2,1-3H3
InChIKeyFXEVQEBQPMVAAT-UHFFFAOYSA-N
MW412.34 g/mol
LogP4.64
Rot. Bonds3

About 1-N-(9-bromo-1-methyl-6,7-dihydro-5H-triazolo[5,1-a][2]benzazepin-7-yl)-2-N,2-N-dimethylbenzene-1,2-diamine

1-N-(9-bromo-1-methyl-6,7-dihydro-5H-triazolo[5,1-a][2]benzazepin-7-yl)-2-N,2-N-dimethylbenzene-1,2-diamine (PubChem CID 162495254) has the molecular formula C20H22BrN5 and a molecular weight of 412.34 g/mol. Its IUPAC name is 1-N-(9-bromo-1-methyl-6,7-dihydro-5H-triazolo[5,1-a][2]benzazepin-7-yl)-2-N,2-N-dimethylbenzene-1,2-diamine.

Molecular Properties

Compound Name1-N-(9-bromo-1-methyl-6,7-dihydro-5H-triazolo[5,1-a][2]benzazepin-7-yl)-2-N,2-N-dimethylbenzene-1,2-diamine
PubChem CID162495254
Molecular FormulaC20H22BrN5
Molecular Weight412.34 g/mol
Exact Mass411.11
IUPAC Name1-N-(9-bromo-1-methyl-6,7-dihydro-5H-triazolo[5,1-a][2]benzazepin-7-yl)-2-N,2-N-dimethylbenzene-1,2-diamine
SMILESCc1nnn2c1-c1ccc(Br)cc1C(Nc1ccccc1N(C)C)CC2
InChIInChI=1S/C20H22BrN5/c1-13-20-15-9-8-14(21)12-16(15)17(10-11-26(20)24-23-13)22-18-6-4-5-7-19(18)25(2)3/h4-9,12,17,22H,10-11H2,1-3H3
InChIKeyFXEVQEBQPMVAAT-UHFFFAOYSA-N
XLogP4.64
TPSA45.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.34
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-N-(9-bromo-1-methyl-6,7-dihydro-5H-triazolo[5,1-a][2]benzazepin-7-yl)-2-N,2-N-dimethylbenzene-1,2-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-N-(9-bromo-1-methyl-6,7-dihydro-5H-triazolo[5,1-a][2]benzazepin-7-yl)-2-N,2-N-dimethylbenzene-1,2-diamine?
The IUPAC name of 1-N-(9-bromo-1-methyl-6,7-dihydro-5H-triazolo[5,1-a][2]benzazepin-7-yl)-2-N,2-N-dimethylbenzene-1,2-diamine (CID 162495254) is 1-N-(9-bromo-1-methyl-6,7-dihydro-5H-triazolo[5,1-a][2]benzazepin-7-yl)-2-N,2-N-dimethylbenzene-1,2-diamine.
What is the SMILES notation for 1-N-(9-bromo-1-methyl-6,7-dihydro-5H-triazolo[5,1-a][2]benzazepin-7-yl)-2-N,2-N-dimethylbenzene-1,2-diamine?
The canonical SMILES for 1-N-(9-bromo-1-methyl-6,7-dihydro-5H-triazolo[5,1-a][2]benzazepin-7-yl)-2-N,2-N-dimethylbenzene-1,2-diamine is Cc1nnn2c1-c1ccc(Br)cc1C(Nc1ccccc1N(C)C)CC2.
What is the InChIKey of 1-N-(9-bromo-1-methyl-6,7-dihydro-5H-triazolo[5,1-a][2]benzazepin-7-yl)-2-N,2-N-dimethylbenzene-1,2-diamine?
The InChIKey is FXEVQEBQPMVAAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22BrN5/c1-13-20-15-9-8-14(21)12-16(15)17(10-11-26(20)24-23-13)22-18-6-4-5-7-19(18)25(2)3/h4-9,12,17,22H,10-11H2,1-3H3.
What are the key properties of 1-N-(9-bromo-1-methyl-6,7-dihydro-5H-triazolo[5,1-a][2]benzazepin-7-yl)-2-N,2-N-dimethylbenzene-1,2-diamine?
1-N-(9-bromo-1-methyl-6,7-dihydro-5H-triazolo[5,1-a][2]benzazepin-7-yl)-2-N,2-N-dimethylbenzene-1,2-diamine has a molecular weight of 412.34 g/mol, XLogP of 4.64, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-(9-bromo-1-methyl-6,7-dihydro-5H-triazolo[5,1-a][2]benzazepin-7-yl)-2-N,2-N-dimethylbenzene-1,2-diamine is sourced from PubChem (CID 162495254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).