4-[4-(benzyloxy)phenyl]-4H-1,2,4-triazole-3-thiol

• ChemBase ID: 77649
• Molecular Formular: C15H13N3OS
• Molecular Mass: 283.34822
• Monoisotopic Mass: 283.07793305
• SMILES: n1c(n(c2ccc(cc2)OCc2ccccc2)cn1)S
• Canonical SMILES: Sc1nncn1c1ccc(cc1)OCc1ccccc1
• InChI: InChI=1S/C15H13N3OS/c20-15-17-16-11-18(15)13-6-8-14(9-7-13)19-10-12-4-2-1-3-5-12/h1-9,11H,10H2,(H,17,20)
• InChIKey: UQYPEQICHUHUQM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[4-(benzyloxy)phenyl]-4H-1,2,4-triazole-3-thiol
• IUPAC Traditional name: 4-[4-(benzyloxy)phenyl]-1,2,4-triazole-3-thiol
• Synonyms: 4-[4-(Benzyloxy)phenyl]-4H-1,2,4-triazole-3-thiol

Database IDs

• MDL Number: MFCD01313845
• PubChem SID: 162042521
• PubChem CID: 2735504

CALCULATED PROPERTIES

• Acid pKa: 7.530582
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.4571085
• LogD (pH = 7.4): 2.2294068
• Log P: 2.4611
• Molar Refractivity: 92.7815 cm^3
• Polarizability: 31.714739 Å^3
• Polar Surface Area: 39.94 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 170-172°C

Safety Information

• Storage Warning: Irritant/Stench