5-[6-(4-chlorophenyl)-1,4-dimethyl-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepin-8-yl]pyridin-2-amine

C23H21ClN6 — CID 70675736

About 5-[6-(4-chlorophenyl)-1,4-dimethyl-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepin-8-yl]pyridin-2-amine

5-[6-(4-chlorophenyl)-1,4-dimethyl-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepin-8-yl]pyridin-2-amine (PubChem CID 70675736) has the molecular formula C23H21ClN6 and a molecular weight of 416.92 g/mol. Its IUPAC name is 5-[6-(4-chlorophenyl)-1,4-dimethyl-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepin-8-yl]pyridin-2-amine.

Molecular Properties

• Compound Name: 5-[6-(4-chlorophenyl)-1,4-dimethyl-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepin-8-yl]pyridin-2-amine
• PubChem CID: 70675736
• Molecular Formula: C23H21ClN6
• Molecular Weight: 416.92 g/mol
• Exact Mass: 416.15
• IUPAC Name: 5-[6-(4-chlorophenyl)-1,4-dimethyl-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepin-8-yl]pyridin-2-amine
• SMILES: Cc1nnc2n1-c1ccc(-c3ccc(N)nc3)cc1N(c1ccc(Cl)cc1)CC2C
• InChI: InChI=1S/C23H21ClN6/c1-14-13-29(19-7-5-18(24)6-8-19)21-11-16(17-4-10-22(25)26-12-17)3-9-20(21)30-15(2)27-28-23(14)30/h3-12,14H,13H2,1-2H3,(H2,25,26)
• InChIKey: SBRJLPKKZHHGCO-UHFFFAOYSA-N
• XLogP: 5.13
• TPSA: 72.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 2
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	416.92
LogP ≤ 5	5.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[6-(4-chlorophenyl)-1,4-dimethyl-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepin-8-yl]pyridin-2-amine?

The IUPAC name of 5-[6-(4-chlorophenyl)-1,4-dimethyl-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepin-8-yl]pyridin-2-amine (CID 70675736) is 5-[6-(4-chlorophenyl)-1,4-dimethyl-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepin-8-yl]pyridin-2-amine.

What is the SMILES notation for 5-[6-(4-chlorophenyl)-1,4-dimethyl-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepin-8-yl]pyridin-2-amine?

The canonical SMILES for 5-[6-(4-chlorophenyl)-1,4-dimethyl-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepin-8-yl]pyridin-2-amine is Cc1nnc2n1-c1ccc(-c3ccc(N)nc3)cc1N(c1ccc(Cl)cc1)CC2C.

What is the InChIKey of 5-[6-(4-chlorophenyl)-1,4-dimethyl-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepin-8-yl]pyridin-2-amine?

The InChIKey is SBRJLPKKZHHGCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClN6/c1-14-13-29(19-7-5-18(24)6-8-19)21-11-16(17-4-10-22(25)26-12-17)3-9-20(21)30-15(2)27-28-23(14)30/h3-12,14H,13H2,1-2H3,(H2,25,26).

What are the key properties of 5-[6-(4-chlorophenyl)-1,4-dimethyl-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepin-8-yl]pyridin-2-amine?

5-[6-(4-chlorophenyl)-1,4-dimethyl-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepin-8-yl]pyridin-2-amine has a molecular weight of 416.92 g/mol, XLogP of 5.13, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[6-(4-chlorophenyl)-1,4-dimethyl-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepin-8-yl]pyridin-2-amine is sourced from PubChem (CID 70675736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).