N,N-diethyl-1-phenyl-4H-[1,2,4]triazolo[4,3-a][1,5]benzodiazepin-5-amine

C20H21N5 — CID 3076972

IUPACN,N-diethyl-1-phenyl-4H-[1,2,4]triazolo[4,3-a][1,5]benzodiazepin-5-amine
SMILESCCN(CC)C1=Nc2ccccc2-n2c(nnc2-c2ccccc2)C1
InChIInChI=1S/C20H21N5/c1-3-24(4-2)18-14-19-22-23-20(15-10-6-5-7-11-15)25(19)17-13-9-8-12-16(17)21-18/h5-13H,3-4,14H2,1-2H3
InChIKeyGYOSOHLMYLAMFB-UHFFFAOYSA-N
MW331.42 g/mol
LogP3.86
Rot. Bonds3

About N,N-diethyl-1-phenyl-4H-[1,2,4]triazolo[4,3-a][1,5]benzodiazepin-5-amine

N,N-diethyl-1-phenyl-4H-[1,2,4]triazolo[4,3-a][1,5]benzodiazepin-5-amine (PubChem CID 3076972) has the molecular formula C20H21N5 and a molecular weight of 331.42 g/mol. Its IUPAC name is N,N-diethyl-1-phenyl-4H-[1,2,4]triazolo[4,3-a][1,5]benzodiazepin-5-amine.

Molecular Properties

Compound NameN,N-diethyl-1-phenyl-4H-[1,2,4]triazolo[4,3-a][1,5]benzodiazepin-5-amine
PubChem CID3076972
Molecular FormulaC20H21N5
Molecular Weight331.42 g/mol
Exact Mass331.18
IUPAC NameN,N-diethyl-1-phenyl-4H-[1,2,4]triazolo[4,3-a][1,5]benzodiazepin-5-amine
SMILESCCN(CC)C1=Nc2ccccc2-n2c(nnc2-c2ccccc2)C1
InChIInChI=1S/C20H21N5/c1-3-24(4-2)18-14-19-22-23-20(15-10-6-5-7-11-15)25(19)17-13-9-8-12-16(17)21-18/h5-13H,3-4,14H2,1-2H3
InChIKeyGYOSOHLMYLAMFB-UHFFFAOYSA-N
XLogP3.86
TPSA46.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.42
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze N,N-diethyl-1-phenyl-4H-[1,2,4]triazolo[4,3-a][1,5]benzodiazepin-5-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-1-phenyl-4H-[1,2,4]triazolo[4,3-a][1,5]benzodiazepin-5-amine?
The IUPAC name of N,N-diethyl-1-phenyl-4H-[1,2,4]triazolo[4,3-a][1,5]benzodiazepin-5-amine (CID 3076972) is N,N-diethyl-1-phenyl-4H-[1,2,4]triazolo[4,3-a][1,5]benzodiazepin-5-amine.
What is the SMILES notation for N,N-diethyl-1-phenyl-4H-[1,2,4]triazolo[4,3-a][1,5]benzodiazepin-5-amine?
The canonical SMILES for N,N-diethyl-1-phenyl-4H-[1,2,4]triazolo[4,3-a][1,5]benzodiazepin-5-amine is CCN(CC)C1=Nc2ccccc2-n2c(nnc2-c2ccccc2)C1.
What is the InChIKey of N,N-diethyl-1-phenyl-4H-[1,2,4]triazolo[4,3-a][1,5]benzodiazepin-5-amine?
The InChIKey is GYOSOHLMYLAMFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N5/c1-3-24(4-2)18-14-19-22-23-20(15-10-6-5-7-11-15)25(19)17-13-9-8-12-16(17)21-18/h5-13H,3-4,14H2,1-2H3.
What are the key properties of N,N-diethyl-1-phenyl-4H-[1,2,4]triazolo[4,3-a][1,5]benzodiazepin-5-amine?
N,N-diethyl-1-phenyl-4H-[1,2,4]triazolo[4,3-a][1,5]benzodiazepin-5-amine has a molecular weight of 331.42 g/mol, XLogP of 3.86, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-1-phenyl-4H-[1,2,4]triazolo[4,3-a][1,5]benzodiazepin-5-amine is sourced from PubChem (CID 3076972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).