3-(aminomethyl)-4-benzyl-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase ID: 799886
• Molecular Formular: C10H12N4O
• Molecular Mass: 204.22848
• Monoisotopic Mass: 204.10111102
• SMILES: [nH]1nc(n(c1=O)Cc1ccccc1)CN
• Canonical SMILES: NCc1n[nH]c(=O)n1Cc1ccccc1
• InChI: InChI=1S/C10H12N4O/c11-6-9-12-13-10(15)14(9)7-8-4-2-1-3-5-8/h1-5H,6-7,11H2,(H,13,15)
• InChIKey: XCKBBFMVGHQSPZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(aminomethyl)-4-benzyl-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC Traditional name: 5-(aminomethyl)-4-benzyl-2H-1,2,4-triazol-3-one
• Synonyms: 3-(aminomethyl)-4-benzyl-1H-1,2,4-triazol-5(4H)-one

Database IDs

• CAS Number: 1046079-98-4

CALCULATED PROPERTIES

• Acid pKa: 9.984539
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.5115111
• LogD (pH = 7.4): 0.103548534
• Log P: 0.46416092
• Molar Refractivity: 56.0346 cm^3
• Polarizability: 21.565453 Å^3
• Polar Surface Area: 70.72 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%