5-[({2-[4-(propan-2-yl)phenyl]-1,3-thiazol-5-yl}methyl)sulfanyl]-4H-1,2,4-triazol-3-amine

• ChemBase ID: 277459
• Molecular Formular: C15H17N5S2
• Molecular Mass: 331.45898
• Monoisotopic Mass: 331.09253757
• SMILES: [nH]1c(nnc1N)SCc1sc(nc1)c1ccc(cc1)C(C)C
• Canonical SMILES: CC(c1ccc(cc1)c1ncc(s1)CSc1nnc([nH]1)N)C
• InChI: InChI=1S/C15H17N5S2/c1-9(2)10-3-5-11(6-4-10)13-17-7-12(22-13)8-21-15-18-14(16)19-20-15/h3-7,9H,8H2,1-2H3,(H3,16,18,19,20)
• InChIKey: ODNXVDDDHAJOAT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[({2-[4-(propan-2-yl)phenyl]-1,3-thiazol-5-yl}methyl)sulfanyl]-4H-1,2,4-triazol-3-amine
• IUPAC Traditional name: 5-({[2-(4-isopropylphenyl)-1,3-thiazol-5-yl]methyl}sulfanyl)-4H-1,2,4-triazol-3-amine
• Synonyms: 5-[({2-[4-(propan-2-yl)phenyl]-1,3-thiazol-5-yl}methyl)sulfanyl]-4H-1,2,4-triazol-3-amine

Database IDs

• MDL Number: MFCD06376325
• PubChem SID: 164333369
• PubChem CID: 2464479

CALCULATED PROPERTIES

• Acid pKa: 9.36497
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.7428892
• LogD (pH = 7.4): 3.7396932
• Log P: 3.743822
• Molar Refractivity: 104.7356 cm^3
• Polarizability: 35.39978 Å^3
• Polar Surface Area: 80.48 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 168 - 170°C
• Hydrophobicity(logP): 3.493

Product Information

• Purity: 95%