N-methyl-N-[[6-phenyl-4-propyl-8-(trifluoromethyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl]methyl]prop-2-yn-1-amine

C25H24F3N5 — CID 21450937

About N-methyl-N-[[6-phenyl-4-propyl-8-(trifluoromethyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl]methyl]prop-2-yn-1-amine

N-methyl-N-[[6-phenyl-4-propyl-8-(trifluoromethyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl]methyl]prop-2-yn-1-amine (PubChem CID 21450937) has the molecular formula C25H24F3N5 and a molecular weight of 451.50 g/mol. Its IUPAC name is N-methyl-N-[[6-phenyl-4-propyl-8-(trifluoromethyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl]methyl]prop-2-yn-1-amine.

Molecular Properties

• Compound Name: N-methyl-N-[[6-phenyl-4-propyl-8-(trifluoromethyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl]methyl]prop-2-yn-1-amine
• PubChem CID: 21450937
• Molecular Formula: C25H24F3N5
• Molecular Weight: 451.50 g/mol
• Exact Mass: 451.20
• IUPAC Name: N-methyl-N-[[6-phenyl-4-propyl-8-(trifluoromethyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl]methyl]prop-2-yn-1-amine
• SMILES: C#CCN(C)Cc1nnc2n1-c1ccc(C(F)(F)F)cc1C(c1ccccc1)=NC2CCC
• InChI: InChI=1S/C25H24F3N5/c1-4-9-20-24-31-30-22(16-32(3)14-5-2)33(24)21-13-12-18(25(26,27)28)15-19(21)23(29-20)17-10-7-6-8-11-17/h2,6-8,10-13,15,20H,4,9,14,16H2,1,3H3
• InChIKey: COAUCTJJPFPBKC-UHFFFAOYSA-N
• XLogP: 5.04
• TPSA: 46.31 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	451.50
LogP ≤ 5	5.04
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-methyl-N-[[6-phenyl-4-propyl-8-(trifluoromethyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl]methyl]prop-2-yn-1-amine?

The IUPAC name of N-methyl-N-[[6-phenyl-4-propyl-8-(trifluoromethyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl]methyl]prop-2-yn-1-amine (CID 21450937) is N-methyl-N-[[6-phenyl-4-propyl-8-(trifluoromethyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl]methyl]prop-2-yn-1-amine.

What is the SMILES notation for N-methyl-N-[[6-phenyl-4-propyl-8-(trifluoromethyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl]methyl]prop-2-yn-1-amine?

The canonical SMILES for N-methyl-N-[[6-phenyl-4-propyl-8-(trifluoromethyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl]methyl]prop-2-yn-1-amine is C#CCN(C)Cc1nnc2n1-c1ccc(C(F)(F)F)cc1C(c1ccccc1)=NC2CCC.

What is the InChIKey of N-methyl-N-[[6-phenyl-4-propyl-8-(trifluoromethyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl]methyl]prop-2-yn-1-amine?

The InChIKey is COAUCTJJPFPBKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24F3N5/c1-4-9-20-24-31-30-22(16-32(3)14-5-2)33(24)21-13-12-18(25(26,27)28)15-19(21)23(29-20)17-10-7-6-8-11-17/h2,6-8,10-13,15,20H,4,9,14,16H2,1,3H3.

What are the key properties of N-methyl-N-[[6-phenyl-4-propyl-8-(trifluoromethyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl]methyl]prop-2-yn-1-amine?

N-methyl-N-[[6-phenyl-4-propyl-8-(trifluoromethyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl]methyl]prop-2-yn-1-amine has a molecular weight of 451.50 g/mol, XLogP of 5.04, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-methyl-N-[[6-phenyl-4-propyl-8-(trifluoromethyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl]methyl]prop-2-yn-1-amine is sourced from PubChem (CID 21450937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).