5-N-benzyl-1H-1,2,4-triazole-3,5-diamine

• ChemBase ID: 307749
• Molecular Formular: C9H11N5
• Molecular Mass: 189.21714
• Monoisotopic Mass: 189.10144538
• SMILES: n1c(n[nH]c1NCc1ccccc1)N
• Canonical SMILES: Nc1n[nH]c(n1)NCc1ccccc1
• InChI: InChI=1S/C9H11N5/c10-8-12-9(14-13-8)11-6-7-4-2-1-3-5-7/h1-5H,6H2,(H4,10,11,12,13,14)
• InChIKey: STKMUWKEILTMII-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-N-benzyl-1H-1,2,4-triazole-3,5-diamine
• IUPAC Traditional name: 3-N-benzyl-2H-1,2,4-triazole-3,5-diamine
• Synonyms: N~5~-benzyl-1H-1,2,4-triazole-3,5-diamine

Database IDs

• CAS Number: 21505-06-6
• MDL Number: MFCD20502587

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.3154311
• LogD (pH = 7.4): 1.322182
• Log P: 1.3222715
• Molar Refractivity: 57.8456 cm^3
• Polarizability: 19.956856 Å^3
• Polar Surface Area: 79.62 Å^2