5-[1-(dimethylamino)propyl]-4-[2-(morpholin-4-yl)ethyl]-4H-1,2,4-triazole-3-thiol

• ChemBase ID: 233898
• Molecular Formular: C13H25N5OS
• Molecular Mass: 299.4355
• Monoisotopic Mass: 299.17798145
• SMILES: n1(c(nnc1S)C(N(C)C)CC)CCN1CCOCC1
• Canonical SMILES: CCC(c1nnc(n1CCN1CCOCC1)S)N(C)C
• InChI: InChI=1S/C13H25N5OS/c1-4-11(16(2)3)12-14-15-13(20)18(12)6-5-17-7-9-19-10-8-17/h11H,4-10H2,1-3H3,(H,15,20)
• InChIKey: WGWFKINWKADQOB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[1-(dimethylamino)propyl]-4-[2-(morpholin-4-yl)ethyl]-4H-1,2,4-triazole-3-thiol
• IUPAC Traditional name: 5-[1-(dimethylamino)propyl]-4-[2-(morpholin-4-yl)ethyl]-1,2,4-triazole-3-thiol
• Synonyms: 5-[1-(dimethylamino)propyl]-4-(2-morpholin-4-ylethyl)-4H-1,2,4-triazole-3-thiol

Database IDs

• MDL Number: MFCD06660496
• PubChem SID: 164289808
• PubChem CID: 3815311

CALCULATED PROPERTIES

• Acid pKa: 8.097658
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.4951162
• LogD (pH = 7.4): 0.5387131
• Log P: 0.49454018
• Molar Refractivity: 85.59 cm^3
• Polarizability: 32.528355 Å^3
• Polar Surface Area: 46.42 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.383

Product Information

• Purity: 95%