4-[1,4-dimethyl-8-(4,4,5-trimethyl-1,3,2-dioxaborolan-2-yl)-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepin-6-yl]benzonitrile

C24H26BN5O2 — CID 123849972

About 4-[1,4-dimethyl-8-(4,4,5-trimethyl-1,3,2-dioxaborolan-2-yl)-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepin-6-yl]benzonitrile

4-[1,4-dimethyl-8-(4,4,5-trimethyl-1,3,2-dioxaborolan-2-yl)-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepin-6-yl]benzonitrile (PubChem CID 123849972) has the molecular formula C24H26BN5O2 and a molecular weight of 427.32 g/mol. Its IUPAC name is 4-[1,4-dimethyl-8-(4,4,5-trimethyl-1,3,2-dioxaborolan-2-yl)-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepin-6-yl]benzonitrile.

Molecular Properties

• Compound Name: 4-[1,4-dimethyl-8-(4,4,5-trimethyl-1,3,2-dioxaborolan-2-yl)-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepin-6-yl]benzonitrile
• PubChem CID: 123849972
• Molecular Formula: C24H26BN5O2
• Molecular Weight: 427.32 g/mol
• Exact Mass: 427.22
• IUPAC Name: 4-[1,4-dimethyl-8-(4,4,5-trimethyl-1,3,2-dioxaborolan-2-yl)-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepin-6-yl]benzonitrile
• SMILES: Cc1nnc2n1-c1ccc(B3OC(C)C(C)(C)O3)cc1N(c1ccc(C#N)cc1)CC2C
• InChI: InChI=1S/C24H26BN5O2/c1-15-14-29(20-9-6-18(13-26)7-10-20)22-12-19(25-31-16(2)24(4,5)32-25)8-11-21(22)30-17(3)27-28-23(15)30/h6-12,15-16H,14H2,1-5H3
• InChIKey: IHBGSLFHYPBSCZ-UHFFFAOYSA-N
• XLogP: 3.61
• TPSA: 76.20 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 2
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	427.32
LogP ≤ 5	3.61
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 4-[1,4-dimethyl-8-(4,4,5-trimethyl-1,3,2-dioxaborolan-2-yl)-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepin-6-yl]benzonitrile (CID 123849972) is 4-[1,4-dimethyl-8-(4,4,5-trimethyl-1,3,2-dioxaborolan-2-yl)-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepin-6-yl]benzonitrile.

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

The canonical SMILES for 4-[1,4-dimethyl-8-(4,4,5-trimethyl-1,3,2-dioxaborolan-2-yl)-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepin-6-yl]benzonitrile is Cc1nnc2n1-c1ccc(B3OC(C)C(C)(C)O3)cc1N(c1ccc(C#N)cc1)CC2C.

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

The InChIKey is IHBGSLFHYPBSCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26BN5O2/c1-15-14-29(20-9-6-18(13-26)7-10-20)22-12-19(25-31-16(2)24(4,5)32-25)8-11-21(22)30-17(3)27-28-23(15)30/h6-12,15-16H,14H2,1-5H3.

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

4-[1,4-dimethyl-8-(4,4,5-trimethyl-1,3,2-dioxaborolan-2-yl)-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepin-6-yl]benzonitrile has a molecular weight of 427.32 g/mol, XLogP of 3.61, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[1,4-dimethyl-8-(4,4,5-trimethyl-1,3,2-dioxaborolan-2-yl)-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepin-6-yl]benzonitrile is sourced from PubChem (CID 123849972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).