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

C18H17BrN6 — CID 12612380

IUPAC1-(8-bromo-6-pyridin-2-yl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)-N,N-dimethylmethanamine
SMILESCN(C)Cc1nnc2n1-c1ccc(Br)cc1C(c1ccccn1)=NC2
InChIInChI=1S/C18H17BrN6/c1-24(2)11-17-23-22-16-10-21-18(14-5-3-4-8-20-14)13-9-12(19)6-7-15(13)25(16)17/h3-9H,10-11H2,1-2H3
InChIKeyHPMRAOUUNSIMDM-UHFFFAOYSA-N
MW397.28 g/mol
LogP2.84
Rot. Bonds3

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

1-(8-bromo-6-pyridin-2-yl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)-N,N-dimethylmethanamine (PubChem CID 12612380) has the molecular formula C18H17BrN6 and a molecular weight of 397.28 g/mol. Its IUPAC name is 1-(8-bromo-6-pyridin-2-yl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)-N,N-dimethylmethanamine.

Molecular Properties

Compound Name1-(8-bromo-6-pyridin-2-yl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)-N,N-dimethylmethanamine
PubChem CID12612380
Molecular FormulaC18H17BrN6
Molecular Weight397.28 g/mol
Exact Mass396.07
IUPAC Name1-(8-bromo-6-pyridin-2-yl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)-N,N-dimethylmethanamine
SMILESCN(C)Cc1nnc2n1-c1ccc(Br)cc1C(c1ccccn1)=NC2
InChIInChI=1S/C18H17BrN6/c1-24(2)11-17-23-22-16-10-21-18(14-5-3-4-8-20-14)13-9-12(19)6-7-15(13)25(16)17/h3-9H,10-11H2,1-2H3
InChIKeyHPMRAOUUNSIMDM-UHFFFAOYSA-N
XLogP2.84
TPSA59.20 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.28
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(8-bromo-6-pyridin-2-yl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)-N,N-dimethylmethanamine?
The IUPAC name of 1-(8-bromo-6-pyridin-2-yl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)-N,N-dimethylmethanamine (CID 12612380) is 1-(8-bromo-6-pyridin-2-yl-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-pyridin-2-yl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)-N,N-dimethylmethanamine?
The canonical SMILES for 1-(8-bromo-6-pyridin-2-yl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)-N,N-dimethylmethanamine is CN(C)Cc1nnc2n1-c1ccc(Br)cc1C(c1ccccn1)=NC2.
What is the InChIKey of 1-(8-bromo-6-pyridin-2-yl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)-N,N-dimethylmethanamine?
The InChIKey is HPMRAOUUNSIMDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17BrN6/c1-24(2)11-17-23-22-16-10-21-18(14-5-3-4-8-20-14)13-9-12(19)6-7-15(13)25(16)17/h3-9H,10-11H2,1-2H3.
What are the key properties of 1-(8-bromo-6-pyridin-2-yl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)-N,N-dimethylmethanamine?
1-(8-bromo-6-pyridin-2-yl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)-N,N-dimethylmethanamine has a molecular weight of 397.28 g/mol, XLogP of 2.84, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(8-bromo-6-pyridin-2-yl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)-N,N-dimethylmethanamine is sourced from PubChem (CID 12612380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).