5-N-(3,4-dimethylphenyl)-1H-1,2,4-triazole-3,5-diamine

• ChemBase ID: 76506
• Molecular Formular: C10H13N5
• Molecular Mass: 203.24372
• Monoisotopic Mass: 203.11709544
• SMILES: N(c1cc(c(cc1)C)C)c1nc(n[nH]1)N
• Canonical SMILES: Nc1n[nH]c(n1)Nc1ccc(c(c1)C)C
• InChI: InChI=1S/C10H13N5/c1-6-3-4-8(5-7(6)2)12-10-13-9(11)14-15-10/h3-5H,1-2H3,(H4,11,12,13,14,15)
• InChIKey: KXQZNCNUQJFDAS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-N-(3,4-dimethylphenyl)-1H-1,2,4-triazole-3,5-diamine
• IUPAC Traditional name: 3-N-(3,4-dimethylphenyl)-2H-1,2,4-triazole-3,5-diamine
• Synonyms: N5-(3,4-Dimethylphenyl)-1H-1,2,4-triazole-3,5-diamine; 3-Amino-5-(3,4-dimethylphenylamino)-1H-1,2,4-triazole

Database IDs

• MDL Number: MFCD03788385
• PubChem SID: 162041410
• PubChem CID: 4526392

CALCULATED PROPERTIES

• Acid pKa: 12.256155
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 2.5897985
• LogD (pH = 7.4): 2.5917578
• Log P: 2.5917888
• Molar Refractivity: 61.6078 cm^3
• Polarizability: 21.643179 Å^3
• Polar Surface Area: 79.62 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant