3,7-dimethyl-3H,7H-[1,2,4]triazolo[1,2-a][1,2,4]triazole-1,5-dithiol

• ChemBase ID: 80942
• Molecular Formular: C6H10N4S2
• Molecular Mass: 202.3004
• Monoisotopic Mass: 202.03468834
• SMILES: N12N(C(=NC1C)S)C(C)N=C2S
• Canonical SMILES: CC1N=C(N2N1C(=NC2C)S)S
• InChI: InChI=1S/C6H10N4S2/c1-3-7-5(11)10-4(2)8-6(12)9(3)10/h3-4H,1-2H3,(H,7,11)(H,8,12)
• InChIKey: STHDAFBSDYQXQG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,7-dimethyl-3H,7H-[1,2,4]triazolo[1,2-a][1,2,4]triazole-1,5-dithiol
• IUPAC Traditional name: 3,7-dimethyl-3H,7H-[1,2,4]triazolo[1,2-a][1,2,4]triazole-1,5-dithiol
• Synonyms: 1,5-dimethyl-1H,5H-[1,2,4]triazolo[1,2-a][1,2,4]triazole-3,7-dithiol

Database IDs

• CAS Number: 16085-50-0
• MDL Number: MFCD00135059
• PubChem SID: 162068061
• PubChem CID: 2776768

CALCULATED PROPERTIES

• Acid pKa: 6.54294
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.5748323
• LogD (pH = 7.4): 0.5489452
• Log P: 1.6103302
• Molar Refractivity: 52.935 cm^3
• Polarizability: 20.254946 Å^3
• Polar Surface Area: 31.2 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true