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

C19H19BrN6 — CID 12612439

IUPAC2-(8-bromo-6-pyridin-2-yl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)-N,N-dimethylethanamine
SMILESCN(C)CCc1nnc2n1-c1ccc(Br)cc1C(c1ccccn1)=NC2
InChIInChI=1S/C19H19BrN6/c1-25(2)10-8-17-23-24-18-12-22-19(15-5-3-4-9-21-15)14-11-13(20)6-7-16(14)26(17)18/h3-7,9,11H,8,10,12H2,1-2H3
InChIKeyBVZVBNNXMHPZKK-UHFFFAOYSA-N
MW411.31 g/mol
LogP2.88
Rot. Bonds4

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

2-(8-bromo-6-pyridin-2-yl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)-N,N-dimethylethanamine (PubChem CID 12612439) has the molecular formula C19H19BrN6 and a molecular weight of 411.31 g/mol. Its IUPAC name is 2-(8-bromo-6-pyridin-2-yl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)-N,N-dimethylethanamine.

Molecular Properties

Compound Name2-(8-bromo-6-pyridin-2-yl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)-N,N-dimethylethanamine
PubChem CID12612439
Molecular FormulaC19H19BrN6
Molecular Weight411.31 g/mol
Exact Mass410.09
IUPAC Name2-(8-bromo-6-pyridin-2-yl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)-N,N-dimethylethanamine
SMILESCN(C)CCc1nnc2n1-c1ccc(Br)cc1C(c1ccccn1)=NC2
InChIInChI=1S/C19H19BrN6/c1-25(2)10-8-17-23-24-18-12-22-19(15-5-3-4-9-21-15)14-11-13(20)6-7-16(14)26(17)18/h3-7,9,11H,8,10,12H2,1-2H3
InChIKeyBVZVBNNXMHPZKK-UHFFFAOYSA-N
XLogP2.88
TPSA59.20 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.31
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(8-bromo-6-pyridin-2-yl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)-N,N-dimethylethanamine?
The IUPAC name of 2-(8-bromo-6-pyridin-2-yl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)-N,N-dimethylethanamine (CID 12612439) is 2-(8-bromo-6-pyridin-2-yl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)-N,N-dimethylethanamine.
What is the SMILES notation for 2-(8-bromo-6-pyridin-2-yl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)-N,N-dimethylethanamine?
The canonical SMILES for 2-(8-bromo-6-pyridin-2-yl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)-N,N-dimethylethanamine is CN(C)CCc1nnc2n1-c1ccc(Br)cc1C(c1ccccn1)=NC2.
What is the InChIKey of 2-(8-bromo-6-pyridin-2-yl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)-N,N-dimethylethanamine?
The InChIKey is BVZVBNNXMHPZKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19BrN6/c1-25(2)10-8-17-23-24-18-12-22-19(15-5-3-4-9-21-15)14-11-13(20)6-7-16(14)26(17)18/h3-7,9,11H,8,10,12H2,1-2H3.
What are the key properties of 2-(8-bromo-6-pyridin-2-yl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)-N,N-dimethylethanamine?
2-(8-bromo-6-pyridin-2-yl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)-N,N-dimethylethanamine has a molecular weight of 411.31 g/mol, XLogP of 2.88, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(8-bromo-6-pyridin-2-yl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)-N,N-dimethylethanamine is sourced from PubChem (CID 12612439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).