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

C22H19BrClN5 — CID 21450882

IUPACN-[[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
SMILESC#CCN(CC)Cc1nnc2n1-c1ccc(Br)cc1C(c1ccccc1Cl)=NC2
InChIInChI=1S/C22H19BrClN5/c1-3-11-28(4-2)14-21-27-26-20-13-25-22(16-7-5-6-8-18(16)24)17-12-15(23)9-10-19(17)29(20)21/h1,5-10,12H,4,11,13-14H2,2H3
InChIKeyMJDTXKUPYGXSPM-UHFFFAOYSA-N
MW468.79 g/mol
LogP4.49
Rot. Bonds5

About 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

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 (PubChem CID 21450882) has the molecular formula C22H19BrClN5 and a molecular weight of 468.79 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[[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
PubChem CID21450882
Molecular FormulaC22H19BrClN5
Molecular Weight468.79 g/mol
Exact Mass467.05
IUPAC NameN-[[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
SMILESC#CCN(CC)Cc1nnc2n1-c1ccc(Br)cc1C(c1ccccc1Cl)=NC2
InChIInChI=1S/C22H19BrClN5/c1-3-11-28(4-2)14-21-27-26-20-13-25-22(16-7-5-6-8-18(16)24)17-12-15(23)9-10-19(17)29(20)21/h1,5-10,12H,4,11,13-14H2,2H3
InChIKeyMJDTXKUPYGXSPM-UHFFFAOYSA-N
XLogP4.49
TPSA46.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.79
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C#CCN(CC)Cc1nnc2n1-c1ccc(Br)cc1C(c1ccccc1Cl)=NC2.
What is the InChIKey of 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?
The InChIKey is MJDTXKUPYGXSPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19BrClN5/c1-3-11-28(4-2)14-21-27-26-20-13-25-22(16-7-5-6-8-18(16)24)17-12-15(23)9-10-19(17)29(20)21/h1,5-10,12H,4,11,13-14H2,2H3.
What are the key properties of 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?
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 has a molecular weight of 468.79 g/mol, XLogP of 4.49, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 21450882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).