N-[[6-(2-chlorophenyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl]methoxy]-N-propylpropan-1-amine

C23H26ClN5O — CID 21420466

IUPACN-[[6-(2-chlorophenyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl]methoxy]-N-propylpropan-1-amine
SMILESCCCN(CCC)OCc1nnc2n1-c1ccccc1C(c1ccccc1Cl)=NC2
InChIInChI=1S/C23H26ClN5O/c1-3-13-28(14-4-2)30-16-22-27-26-21-15-25-23(17-9-5-7-11-19(17)24)18-10-6-8-12-20(18)29(21)22/h5-12H,3-4,13-16H2,1-2H3
InChIKeyGBCKGXQETLNNQS-UHFFFAOYSA-N
MW423.95 g/mol
LogP4.83
Rot. Bonds8

About N-[[6-(2-chlorophenyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl]methoxy]-N-propylpropan-1-amine

N-[[6-(2-chlorophenyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl]methoxy]-N-propylpropan-1-amine (PubChem CID 21420466) has the molecular formula C23H26ClN5O and a molecular weight of 423.95 g/mol. Its IUPAC name is N-[[6-(2-chlorophenyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl]methoxy]-N-propylpropan-1-amine.

Molecular Properties

Compound NameN-[[6-(2-chlorophenyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl]methoxy]-N-propylpropan-1-amine
PubChem CID21420466
Molecular FormulaC23H26ClN5O
Molecular Weight423.95 g/mol
Exact Mass423.18
IUPAC NameN-[[6-(2-chlorophenyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl]methoxy]-N-propylpropan-1-amine
SMILESCCCN(CCC)OCc1nnc2n1-c1ccccc1C(c1ccccc1Cl)=NC2
InChIInChI=1S/C23H26ClN5O/c1-3-13-28(14-4-2)30-16-22-27-26-21-15-25-23(17-9-5-7-11-19(17)24)18-10-6-8-12-20(18)29(21)22/h5-12H,3-4,13-16H2,1-2H3
InChIKeyGBCKGXQETLNNQS-UHFFFAOYSA-N
XLogP4.83
TPSA55.54 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.95
LogP ≤ 54.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[2-[6-(2-chlorophenyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl]ethyl]isoindole-1,3-dione
CID 12612398
ethyl 6-(2-chlorophenyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-1-carboxylate
CID 57010055
tert-butyl-[[8-chloro-6-(2-chlorophenyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl]methoxy]-dimethylsilane
CID 91747113
8-chloro-1-[[[8-chloro-6-(2-chlorophenyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl]methyldisulfanyl]methyl]-6-(2-chlorophenyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
CID 15573094
N-[[6-(2-chlorophenyl)-8-(trifluoromethyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl]methoxy]methanimine
CID 88825402
acetic acid;[8-chloro-6-(2-chlorophenyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl]methanol
CID 70359440
8-chloro-6-(2-fluorophenyl)-1-(methoxymethyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
CID 19865812
N-[[8-bromo-6-(2-chlorophenyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl]methyl]-N-ethylprop-2-yn-1-amine
CID 21450882
1-[6-(2-chlorophenyl)-2-ethyl-4H-imidazo[1,2-a][1,4]benzodiazepin-1-yl]-N,N-dimethylmethanamine
CID 21487186
N-[[9-bromo-6-(2-chlorophenyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl]methyl]prop-2-en-1-amine
CID 21437332
7-(2-chlorophenyl)-2-(2-pyrrolidin-1-ylethyl)-5H-[1,2,4]triazino[4,3-a][1,4]benzodiazepin-1-one
CID 21441572
1-(chloromethyl)-6-pyridin-2-yl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
CID 21495139

Frequently Asked Questions

What is the IUPAC name of N-[[6-(2-chlorophenyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl]methoxy]-N-propylpropan-1-amine?
The IUPAC name of N-[[6-(2-chlorophenyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl]methoxy]-N-propylpropan-1-amine (CID 21420466) is N-[[6-(2-chlorophenyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl]methoxy]-N-propylpropan-1-amine.
What is the SMILES notation for N-[[6-(2-chlorophenyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl]methoxy]-N-propylpropan-1-amine?
The canonical SMILES for N-[[6-(2-chlorophenyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl]methoxy]-N-propylpropan-1-amine is CCCN(CCC)OCc1nnc2n1-c1ccccc1C(c1ccccc1Cl)=NC2.
What is the InChIKey of N-[[6-(2-chlorophenyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl]methoxy]-N-propylpropan-1-amine?
The InChIKey is GBCKGXQETLNNQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26ClN5O/c1-3-13-28(14-4-2)30-16-22-27-26-21-15-25-23(17-9-5-7-11-19(17)24)18-10-6-8-12-20(18)29(21)22/h5-12H,3-4,13-16H2,1-2H3.
What are the key properties of N-[[6-(2-chlorophenyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl]methoxy]-N-propylpropan-1-amine?
N-[[6-(2-chlorophenyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl]methoxy]-N-propylpropan-1-amine has a molecular weight of 423.95 g/mol, XLogP of 4.83, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[6-(2-chlorophenyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl]methoxy]-N-propylpropan-1-amine is sourced from PubChem (CID 21420466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).