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

• ChemBase ID: 101595
• Molecular Formular: C14H13N3S2
• Molecular Mass: 287.40312
• Monoisotopic Mass: 287.05508943
• SMILES: n1(c(nnc1S)Cc1cscc1)Cc1ccccc1
• Canonical SMILES: Sc1nnc(n1Cc1ccccc1)Cc1ccsc1
• InChI: InChI=1S/C14H13N3S2/c18-14-16-15-13(8-12-6-7-19-10-12)17(14)9-11-4-2-1-3-5-11/h1-7,10H,8-9H2,(H,16,18)
• InChIKey: GUJZNVOJDPGHRE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 451502-05-9
• MDL Number: MFCD03406918
• PubChem SID: 162088531
• PubChem CID: 2815830

CALCULATED PROPERTIES

• Acid pKa: 7.858279
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.3557477
• LogD (pH = 7.4): 3.233678
• Log P: 3.357777
• Molar Refractivity: 82.4898 cm^3
• Polarizability: 30.687529 Å^3
• Polar Surface Area: 30.71 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%