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

• ChemBase ID: 234345
• Molecular Formular: C13H16N4S
• Molecular Mass: 260.35794
• Monoisotopic Mass: 260.10956753
• SMILES: c1(n(c(nn1)S)c1ccccc1)CN1CCCC1
• Canonical SMILES: Sc1nnc(n1c1ccccc1)CN1CCCC1
• InChI: InChI=1S/C13H16N4S/c18-13-15-14-12(10-16-8-4-5-9-16)17(13)11-6-2-1-3-7-11/h1-3,6-7H,4-5,8-10H2,(H,15,18)
• InChIKey: ADJLAQQNOXHNAR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06357409
• PubChem SID: 164290255
• PubChem CID: 4992863

CALCULATED PROPERTIES

• Acid pKa: 8.028255
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.020414436
• LogD (pH = 7.4): 1.1950173
• Log P: 1.1114109
• Molar Refractivity: 87.1164 cm^3
• Polarizability: 29.613901 Å^3
• Polar Surface Area: 33.95 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.098

Product Information

• Purity: 95%