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

• ChemBase ID: 233904
• Molecular Formular: C11H22N4S
• Molecular Mass: 242.38418
• Monoisotopic Mass: 242.15651772
• SMILES: c1(n(c(nn1)S)CCCC)C(N(C)C)CC
• Canonical SMILES: CCCCn1c(S)nnc1C(N(C)C)CC
• InChI: InChI=1S/C11H22N4S/c1-5-7-8-15-10(12-13-11(15)16)9(6-2)14(3)4/h9H,5-8H2,1-4H3,(H,13,16)
• InChIKey: BBXXCLXQSSWSIT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06335057
• PubChem SID: 164289814
• PubChem CID: 3248469

CALCULATED PROPERTIES

• Acid pKa: 8.191115
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.7606137
• LogD (pH = 7.4): 2.1000547
• Log P: 2.0657976
• Molar Refractivity: 72.37 cm^3
• Polarizability: 27.347347 Å^3
• Polar Surface Area: 33.95 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.003

Product Information

• Purity: 95%