N,N-dimethyl-2-(6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)ethanamine

C20H21N5 — CID 12612419

IUPACN,N-dimethyl-2-(6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)ethanamine
SMILESCN(C)CCc1nnc2n1-c1ccccc1C(c1ccccc1)=NC2
InChIInChI=1S/C20H21N5/c1-24(2)13-12-18-22-23-19-14-21-20(15-8-4-3-5-9-15)16-10-6-7-11-17(16)25(18)19/h3-11H,12-14H2,1-2H3
InChIKeyYIBGSUCSGGBWFF-UHFFFAOYSA-N
MW331.42 g/mol
LogP2.72
Rot. Bonds4

About N,N-dimethyl-2-(6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)ethanamine

N,N-dimethyl-2-(6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)ethanamine (PubChem CID 12612419) has the molecular formula C20H21N5 and a molecular weight of 331.42 g/mol. Its IUPAC name is N,N-dimethyl-2-(6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)ethanamine.

Molecular Properties

Compound NameN,N-dimethyl-2-(6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)ethanamine
PubChem CID12612419
Molecular FormulaC20H21N5
Molecular Weight331.42 g/mol
Exact Mass331.18
IUPAC NameN,N-dimethyl-2-(6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)ethanamine
SMILESCN(C)CCc1nnc2n1-c1ccccc1C(c1ccccc1)=NC2
InChIInChI=1S/C20H21N5/c1-24(2)13-12-18-22-23-19-14-21-20(15-8-4-3-5-9-15)16-10-6-7-11-17(16)25(18)19/h3-11H,12-14H2,1-2H3
InChIKeyYIBGSUCSGGBWFF-UHFFFAOYSA-N
XLogP2.72
TPSA46.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.42
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-2-(6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)ethanamine?
The IUPAC name of N,N-dimethyl-2-(6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)ethanamine (CID 12612419) is N,N-dimethyl-2-(6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)ethanamine.
What is the SMILES notation for N,N-dimethyl-2-(6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)ethanamine?
The canonical SMILES for N,N-dimethyl-2-(6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)ethanamine is CN(C)CCc1nnc2n1-c1ccccc1C(c1ccccc1)=NC2.
What is the InChIKey of N,N-dimethyl-2-(6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)ethanamine?
The InChIKey is YIBGSUCSGGBWFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N5/c1-24(2)13-12-18-22-23-19-14-21-20(15-8-4-3-5-9-15)16-10-6-7-11-17(16)25(18)19/h3-11H,12-14H2,1-2H3.
What are the key properties of N,N-dimethyl-2-(6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)ethanamine?
N,N-dimethyl-2-(6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)ethanamine has a molecular weight of 331.42 g/mol, XLogP of 2.72, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-2-(6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)ethanamine is sourced from PubChem (CID 12612419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).