4-benzyl-5-(pyrrolidin-1-ylmethyl)-4H-1,2,4-triazole-3-thiol

• ChemBase ID: 234344
• Molecular Formular: C14H18N4S
• Molecular Mass: 274.38452
• Monoisotopic Mass: 274.1252176
• SMILES: n1(c(nnc1S)CN1CCCC1)Cc1ccccc1
• Canonical SMILES: Sc1nnc(n1Cc1ccccc1)CN1CCCC1
• InChI: InChI=1S/C14H18N4S/c19-14-16-15-13(11-17-8-4-5-9-17)18(14)10-12-6-2-1-3-7-12/h1-3,6-7H,4-5,8-11H2,(H,16,19)
• InChIKey: LRTNQGMAKSZKTG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-benzyl-5-(pyrrolidin-1-ylmethyl)-4H-1,2,4-triazole-3-thiol
• IUPAC Traditional name: 4-benzyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazole-3-thiol
• Synonyms: 4-benzyl-5-(pyrrolidin-1-ylmethyl)-4H-1,2,4-triazole-3-thiol

Database IDs

• MDL Number: MFCD06357397
• PubChem SID: 164290254
• PubChem CID: 4992862

CALCULATED PROPERTIES

• Acid pKa: 8.010883
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.77901447
• LogD (pH = 7.4): 1.8626611
• Log P: 1.812849
• Molar Refractivity: 81.6321 cm^3
• Polarizability: 30.690746 Å^3
• Polar Surface Area: 33.95 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.98

Product Information

• Purity: 95%