3-(4-tert-butylphenyl)-4-(3-methoxypropyl)-4,5-dihydro-1H-1,2,4-triazole-5-thione

• ChemBase ID: 86443
• Molecular Formular: C16H23N3OS
• Molecular Mass: 305.43832
• Monoisotopic Mass: 305.15618337
• SMILES: n1(c(n[nH]c1=S)c1ccc(cc1)C(C)(C)C)CCCOC
• Canonical SMILES: COCCCn1c(=S)[nH]nc1c1ccc(cc1)C(C)(C)C
• InChI: InChI=1S/C16H23N3OS/c1-16(2,3)13-8-6-12(7-9-13)14-17-18-15(21)19(14)10-5-11-20-4/h6-9H,5,10-11H2,1-4H3,(H,18,21)
• InChIKey: MDDCKAWAWDYEQB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-tert-butylphenyl)-4-(3-methoxypropyl)-4,5-dihydro-1H-1,2,4-triazole-5-thione
• IUPAC Traditional name: 5-(4-tert-butylphenyl)-4-(3-methoxypropyl)-2H-1,2,4-triazole-3-thione
• Synonyms: 3-[4-(tert-butyl)phenyl]-4-(3-methoxypropyl)-4,5-dihydro-1H-1,2,4-triazole-5-thione

Database IDs

• CAS Number: 175334-68-6
• MDL Number: MFCD00052527
• PubChem SID: 162073559
• PubChem CID: 2743178

CALCULATED PROPERTIES

• Acid pKa: 7.741135
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.9636035
• LogD (pH = 7.4): 3.8174078
• Log P: 3.965902
• Molar Refractivity: 91.2985 cm^3
• Polarizability: 35.063736 Å^3
• Polar Surface Area: 36.86 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%