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

C15H19N5 — CID 3076971

IUPACN,N-diethyl-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,5]benzodiazepin-5-amine
SMILESCCN(CC)C1=Nc2ccccc2-n2c(C)nnc2C1
InChIInChI=1S/C15H19N5/c1-4-19(5-2)14-10-15-18-17-11(3)20(15)13-9-7-6-8-12(13)16-14/h6-9H,4-5,10H2,1-3H3
InChIKeyOKQSWAGCGMUDII-UHFFFAOYSA-N
MW269.35 g/mol
LogP2.50
Rot. Bonds2

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

N,N-diethyl-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,5]benzodiazepin-5-amine (PubChem CID 3076971) has the molecular formula C15H19N5 and a molecular weight of 269.35 g/mol. Its IUPAC name is N,N-diethyl-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,5]benzodiazepin-5-amine.

Molecular Properties

Compound NameN,N-diethyl-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,5]benzodiazepin-5-amine
PubChem CID3076971
Molecular FormulaC15H19N5
Molecular Weight269.35 g/mol
Exact Mass269.16
IUPAC NameN,N-diethyl-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,5]benzodiazepin-5-amine
SMILESCCN(CC)C1=Nc2ccccc2-n2c(C)nnc2C1
InChIInChI=1S/C15H19N5/c1-4-19(5-2)14-10-15-18-17-11(3)20(15)13-9-7-6-8-12(13)16-14/h6-9H,4-5,10H2,1-3H3
InChIKeyOKQSWAGCGMUDII-UHFFFAOYSA-N
XLogP2.50
TPSA46.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.35
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,5]benzodiazepin-5-amine?
The IUPAC name of N,N-diethyl-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,5]benzodiazepin-5-amine (CID 3076971) is N,N-diethyl-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,5]benzodiazepin-5-amine.
What is the SMILES notation for N,N-diethyl-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,5]benzodiazepin-5-amine?
The canonical SMILES for N,N-diethyl-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,5]benzodiazepin-5-amine is CCN(CC)C1=Nc2ccccc2-n2c(C)nnc2C1.
What is the InChIKey of N,N-diethyl-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,5]benzodiazepin-5-amine?
The InChIKey is OKQSWAGCGMUDII-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N5/c1-4-19(5-2)14-10-15-18-17-11(3)20(15)13-9-7-6-8-12(13)16-14/h6-9H,4-5,10H2,1-3H3.
What are the key properties of N,N-diethyl-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,5]benzodiazepin-5-amine?
N,N-diethyl-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,5]benzodiazepin-5-amine has a molecular weight of 269.35 g/mol, XLogP of 2.50, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,5]benzodiazepin-5-amine is sourced from PubChem (CID 3076971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).