benzyl N-[1-methyl-6-(4-methylphenyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]carbamate

C26H23N5O2 — CID 52933403

About benzyl N-[1-methyl-6-(4-methylphenyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]carbamate

benzyl N-[1-methyl-6-(4-methylphenyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]carbamate (PubChem CID 52933403) has the molecular formula C26H23N5O2 and a molecular weight of 437.50 g/mol. Its IUPAC name is benzyl N-[1-methyl-6-(4-methylphenyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]carbamate.

Molecular Properties

• Compound Name: benzyl N-[1-methyl-6-(4-methylphenyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]carbamate
• PubChem CID: 52933403
• Molecular Formula: C26H23N5O2
• Molecular Weight: 437.50 g/mol
• Exact Mass: 437.19
• IUPAC Name: benzyl N-[1-methyl-6-(4-methylphenyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]carbamate
• SMILES: Cc1ccc(C2=NC(NC(=O)OCc3ccccc3)c3nnc(C)n3-c3ccccc32)cc1
• InChI: InChI=1S/C26H23N5O2/c1-17-12-14-20(15-13-17)23-21-10-6-7-11-22(21)31-18(2)29-30-25(31)24(27-23)28-26(32)33-16-19-8-4-3-5-9-19/h3-15,24H,16H2,1-2H3,(H,28,32)
• InChIKey: BEKOPBVWVAVPLZ-UHFFFAOYSA-N
• XLogP: 4.66
• TPSA: 81.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	437.50
LogP ≤ 5	4.66
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of benzyl N-[1-methyl-6-(4-methylphenyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]carbamate?

The IUPAC name of benzyl N-[1-methyl-6-(4-methylphenyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]carbamate (CID 52933403) is benzyl N-[1-methyl-6-(4-methylphenyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]carbamate.

What is the SMILES notation for benzyl N-[1-methyl-6-(4-methylphenyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]carbamate?

The canonical SMILES for benzyl N-[1-methyl-6-(4-methylphenyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]carbamate is Cc1ccc(C2=NC(NC(=O)OCc3ccccc3)c3nnc(C)n3-c3ccccc32)cc1.

What is the InChIKey of benzyl N-[1-methyl-6-(4-methylphenyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]carbamate?

The InChIKey is BEKOPBVWVAVPLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23N5O2/c1-17-12-14-20(15-13-17)23-21-10-6-7-11-22(21)31-18(2)29-30-25(31)24(27-23)28-26(32)33-16-19-8-4-3-5-9-19/h3-15,24H,16H2,1-2H3,(H,28,32).

What are the key properties of benzyl N-[1-methyl-6-(4-methylphenyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]carbamate?

benzyl N-[1-methyl-6-(4-methylphenyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]carbamate has a molecular weight of 437.50 g/mol, XLogP of 4.66, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[1-methyl-6-(4-methylphenyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]carbamate is sourced from PubChem (CID 52933403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).