N-[[6-(2-chlorophenyl)-7-(trifluoromethyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl]methyl]-N-ethylprop-2-en-1-amine

C23H21ClF3N5 — CID 21450957

About N-[[6-(2-chlorophenyl)-7-(trifluoromethyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl]methyl]-N-ethylprop-2-en-1-amine

N-[[6-(2-chlorophenyl)-7-(trifluoromethyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl]methyl]-N-ethylprop-2-en-1-amine (PubChem CID 21450957) has the molecular formula C23H21ClF3N5 and a molecular weight of 459.90 g/mol. Its IUPAC name is N-[[6-(2-chlorophenyl)-7-(trifluoromethyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl]methyl]-N-ethylprop-2-en-1-amine.

Molecular Properties

• Compound Name: N-[[6-(2-chlorophenyl)-7-(trifluoromethyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl]methyl]-N-ethylprop-2-en-1-amine
• PubChem CID: 21450957
• Molecular Formula: C23H21ClF3N5
• Molecular Weight: 459.90 g/mol
• Exact Mass: 459.14
• IUPAC Name: N-[[6-(2-chlorophenyl)-7-(trifluoromethyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl]methyl]-N-ethylprop-2-en-1-amine
• SMILES: C=CCN(CC)Cc1nnc2n1-c1cccc(C(F)(F)F)c1C(c1ccccc1Cl)=NC2
• InChI: InChI=1S/C23H21ClF3N5/c1-3-12-31(4-2)14-20-30-29-19-13-28-22(15-8-5-6-10-17(15)24)21-16(23(25,26)27)9-7-11-18(21)32(19)20/h3,5-11H,1,4,12-14H2,2H3
• InChIKey: VUKZWCQBJXSJSR-UHFFFAOYSA-N
• XLogP: 5.30
• TPSA: 46.31 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	459.90
LogP ≤ 5	5.30
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[[6-(2-chlorophenyl)-7-(trifluoromethyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl]methyl]-N-ethylprop-2-en-1-amine?

The IUPAC name of N-[[6-(2-chlorophenyl)-7-(trifluoromethyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl]methyl]-N-ethylprop-2-en-1-amine (CID 21450957) is N-[[6-(2-chlorophenyl)-7-(trifluoromethyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl]methyl]-N-ethylprop-2-en-1-amine.

What is the SMILES notation for N-[[6-(2-chlorophenyl)-7-(trifluoromethyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl]methyl]-N-ethylprop-2-en-1-amine?

The canonical SMILES for N-[[6-(2-chlorophenyl)-7-(trifluoromethyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl]methyl]-N-ethylprop-2-en-1-amine is C=CCN(CC)Cc1nnc2n1-c1cccc(C(F)(F)F)c1C(c1ccccc1Cl)=NC2.

What is the InChIKey of N-[[6-(2-chlorophenyl)-7-(trifluoromethyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl]methyl]-N-ethylprop-2-en-1-amine?

The InChIKey is VUKZWCQBJXSJSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClF3N5/c1-3-12-31(4-2)14-20-30-29-19-13-28-22(15-8-5-6-10-17(15)24)21-16(23(25,26)27)9-7-11-18(21)32(19)20/h3,5-11H,1,4,12-14H2,2H3.

What are the key properties of N-[[6-(2-chlorophenyl)-7-(trifluoromethyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl]methyl]-N-ethylprop-2-en-1-amine?

N-[[6-(2-chlorophenyl)-7-(trifluoromethyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl]methyl]-N-ethylprop-2-en-1-amine has a molecular weight of 459.90 g/mol, XLogP of 5.30, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[6-(2-chlorophenyl)-7-(trifluoromethyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl]methyl]-N-ethylprop-2-en-1-amine is sourced from PubChem (CID 21450957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).