2-[(3R)-2,5-dioxo-2,3,4,5-tetrahydro-1H-1,4-benzodiazepin-3-yl]-N-[5-(propan-2-yl)-1H-1,2,4-triazol-3-yl]acetamide

• ChemBase ID: 226075
• Molecular Formular: C16H18N6O3
• Molecular Mass: 342.35252
• Monoisotopic Mass: 342.14403847
• SMILES: n1c(n[nH]c1C(C)C)NC(=O)C[C@H]1NC(=O)c2c(NC1=O)cccc2
• Canonical SMILES: O=C(C[C@H]1NC(=O)c2c(NC1=O)cccc2)Nc1n[nH]c(n1)C(C)C
• InChI: InChI=1S/C16H18N6O3/c1-8(2)13-20-16(22-21-13)19-12(23)7-11-15(25)17-10-6-4-3-5-9(10)14(24)18-11/h3-6,8,11H,7H2,1-2H3,(H,17,25)(H,18,24)(H2,19,20,21,22,23)/t11-/m1/s1
• InChIKey: OYDMZZQWEKKVGD-LLVKDONJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(3R)-2,5-dioxo-2,3,4,5-tetrahydro-1H-1,4-benzodiazepin-3-yl]-N-[5-(propan-2-yl)-1H-1,2,4-triazol-3-yl]acetamide
• IUPAC Traditional name: 2-[(3R)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-(5-isopropyl-1H-1,2,4-triazol-3-yl)acetamide

Database IDs

• PubChem SID: 164281985
• PubChem CID: 71692054

CALCULATED PROPERTIES

• Acid pKa: 11.038801
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): 1.6608914
• LogD (pH = 7.4): 1.6607964
• Log P: 1.6608931
• Molar Refractivity: 93.5932 cm^3
• Polarizability: 33.27098 Å^3
• Polar Surface Area: 128.87 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds