1-(8-bromo-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)-N,N-dimethylmethanamine

C19H18BrN5 — CID 12612378

IUPAC1-(8-bromo-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)-N,N-dimethylmethanamine
SMILESCN(C)Cc1nnc2n1-c1ccc(Br)cc1C(c1ccccc1)=NC2
InChIInChI=1S/C19H18BrN5/c1-24(2)12-18-23-22-17-11-21-19(13-6-4-3-5-7-13)15-10-14(20)8-9-16(15)25(17)18/h3-10H,11-12H2,1-2H3
InChIKeyKZFYOVBBOIVHNC-UHFFFAOYSA-N
MW396.29 g/mol
LogP3.44
Rot. Bonds3

About 1-(8-bromo-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)-N,N-dimethylmethanamine

1-(8-bromo-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)-N,N-dimethylmethanamine (PubChem CID 12612378) has the molecular formula C19H18BrN5 and a molecular weight of 396.29 g/mol. Its IUPAC name is 1-(8-bromo-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)-N,N-dimethylmethanamine.

Molecular Properties

Compound Name1-(8-bromo-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)-N,N-dimethylmethanamine
PubChem CID12612378
Molecular FormulaC19H18BrN5
Molecular Weight396.29 g/mol
Exact Mass395.07
IUPAC Name1-(8-bromo-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)-N,N-dimethylmethanamine
SMILESCN(C)Cc1nnc2n1-c1ccc(Br)cc1C(c1ccccc1)=NC2
InChIInChI=1S/C19H18BrN5/c1-24(2)12-18-23-22-17-11-21-19(13-6-4-3-5-7-13)15-10-14(20)8-9-16(15)25(17)18/h3-10H,11-12H2,1-2H3
InChIKeyKZFYOVBBOIVHNC-UHFFFAOYSA-N
XLogP3.44
TPSA46.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.29
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(8-bromo-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)-N,N-dimethylmethanamine?
The IUPAC name of 1-(8-bromo-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)-N,N-dimethylmethanamine (CID 12612378) is 1-(8-bromo-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)-N,N-dimethylmethanamine.
What is the SMILES notation for 1-(8-bromo-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)-N,N-dimethylmethanamine?
The canonical SMILES for 1-(8-bromo-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)-N,N-dimethylmethanamine is CN(C)Cc1nnc2n1-c1ccc(Br)cc1C(c1ccccc1)=NC2.
What is the InChIKey of 1-(8-bromo-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)-N,N-dimethylmethanamine?
The InChIKey is KZFYOVBBOIVHNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18BrN5/c1-24(2)12-18-23-22-17-11-21-19(13-6-4-3-5-7-13)15-10-14(20)8-9-16(15)25(17)18/h3-10H,11-12H2,1-2H3.
What are the key properties of 1-(8-bromo-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)-N,N-dimethylmethanamine?
1-(8-bromo-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)-N,N-dimethylmethanamine has a molecular weight of 396.29 g/mol, XLogP of 3.44, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(8-bromo-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)-N,N-dimethylmethanamine is sourced from PubChem (CID 12612378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).