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

• ChemBase ID: 233902
• Molecular Formular: C14H20N4S
• Molecular Mass: 276.4004
• Monoisotopic Mass: 276.14086766
• SMILES: n1(c(nnc1S)C(N(C)C)CC)Cc1ccccc1
• Canonical SMILES: CCC(c1nnc(n1Cc1ccccc1)S)N(C)C
• InChI: InChI=1S/C14H20N4S/c1-4-12(17(2)3)13-15-16-14(19)18(13)10-11-8-6-5-7-9-11/h5-9,12H,4,10H2,1-3H3,(H,16,19)
• InChIKey: BQLLTQKBSSQCSA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06335077
• PubChem SID: 164289812
• PubChem CID: 3474423

CALCULATED PROPERTIES

• Lipinski's Rule of Five: true
• Acid pKa: 8.109556
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.1687584
• LogD (pH = 7.4): 2.4903708
• Log P: 2.4324198
• Molar Refractivity: 83.109 cm^3
• Polarizability: 31.4226 Å^3
• Polar Surface Area: 33.95 Å^2
• Rotatable Bonds: 5

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.184

Product Information

• Purity: 95%