4-[3-(dimethylamino)propyl]-3-methyl-4,5-dihydro-1H-1,2,4-triazole-5-thione dihydrochloride

• ChemBase ID: 269559
• Molecular Formular: C8H18Cl2N4S
• Molecular Mass: 273.22632
• Monoisotopic Mass: 272.06292296
• SMILES: n1(c(=S)[nH]nc1C)CCCN(C)C.Cl.Cl
• Canonical SMILES: CN(CCCn1c(C)n[nH]c1=S)C.Cl.Cl
• InChI: InChI=1S/C8H16N4S.2ClH/c1-7-9-10-8(13)12(7)6-4-5-11(2)3;;/h4-6H2,1-3H3,(H,10,13);2*1H
• InChIKey: OEPAAFYODQDUAN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[3-(dimethylamino)propyl]-3-methyl-4,5-dihydro-1H-1,2,4-triazole-5-thione dihydrochloride
• IUPAC Traditional name: 4-[3-(dimethylamino)propyl]-5-methyl-2H-1,2,4-triazole-3-thione dihydrochloride
• Synonyms: 4-[3-(dimethylamino)propyl]-3-methyl-4,5-dihydro-1H-1,2,4-triazole-5-thione dihydrochloride

Database IDs

• MDL Number: MFCD16990661
• PubChem SID: 164325469
• PubChem CID: 50988357

CALCULATED PROPERTIES

• Acid pKa: 7.7852077
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.333865
• LogD (pH = 7.4): -0.7241132
• Log P: -0.4096428
• Molar Refractivity: 58.9377 cm^3
• Polarizability: 22.706247 Å^3
• Polar Surface Area: 30.87 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 249 - 251°C
• Hydrophobicity(logP): -1.615

Product Information

• Purity: 95%