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

• ChemBase ID: 230337
• Molecular Formular: C15H15N3S2
• Molecular Mass: 301.4297
• Monoisotopic Mass: 301.0707395
• SMILES: n1(c(nnc1S)Cc1sccc1)CCc1ccccc1
• Canonical SMILES: Sc1nnc(n1CCc1ccccc1)Cc1cccs1
• InChI: InChI=1S/C15H15N3S2/c19-15-17-16-14(11-13-7-4-10-20-13)18(15)9-8-12-5-2-1-3-6-12/h1-7,10H,8-9,11H2,(H,17,19)
• InChIKey: HZINQVVGJTZKCS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-phenylethyl)-5-(thiophen-2-ylmethyl)-4H-1,2,4-triazole-3-thiol
• IUPAC Traditional name: 4-(2-phenylethyl)-5-(thiophen-2-ylmethyl)-1,2,4-triazole-3-thiol
• Synonyms: 4-Phenethyl-5-thiophen-2-ylmethyl-4H-[1,2,4]triazole-3-thiol

Database IDs

• MDL Number: MFCD03651672
• PubChem SID: 164286247
• PubChem CID: 2363781

CALCULATED PROPERTIES

• Acid pKa: 7.92982
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.7771556
• LogD (pH = 7.4): 3.6713037
• Log P: 3.7788777
• Molar Refractivity: 87.0289 cm^3
• Polarizability: 32.453888 Å^3
• Polar Surface Area: 30.71 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.554

Product Information

• Purity: 95%