3-(dimethylamino)-4-(propan-2-yl)-4,5-dihydro-1H-1,2,4-triazole-5-thione

• ChemBase ID: 270513
• Molecular Formular: C7H14N4S
• Molecular Mass: 186.27786
• Monoisotopic Mass: 186.09391747
• SMILES: n1(c(n[nH]c1=S)N(C)C)C(C)C
• Canonical SMILES: CN(c1n[nH]c(=S)n1C(C)C)C
• InChI: InChI=1S/C7H14N4S/c1-5(2)11-6(10(3)4)8-9-7(11)12/h5H,1-4H3,(H,9,12)
• InChIKey: WPEIAEWZHWDDOF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(dimethylamino)-4-(propan-2-yl)-4,5-dihydro-1H-1,2,4-triazole-5-thione
• IUPAC Traditional name: 5-(dimethylamino)-4-isopropyl-2H-1,2,4-triazole-3-thione
• Synonyms: 3-(dimethylamino)-4-(propan-2-yl)-4,5-dihydro-1H-1,2,4-triazole-5-thione

Database IDs

• MDL Number: MFCD09041342
• PubChem SID: 164326423
• PubChem CID: 16767916

CALCULATED PROPERTIES

• Acid pKa: 7.5700536
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.5868202
• LogD (pH = 7.4): 1.3875282
• Log P: 1.5902768
• Molar Refractivity: 54.0887 cm^3
• Polarizability: 20.472967 Å^3
• Polar Surface Area: 30.87 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 127 - 129°C
• Hydrophobicity(logP): -0.734

Product Information

• Purity: 95%