3-[(2-amino-1,3-thiazol-4-yl)methyl]-4-methyl-4,5-dihydro-1H-1,2,4-triazole-5-thione

• ChemBase ID: 113704
• Molecular Formular: C7H9N5S2
• Molecular Mass: 227.30986
• Monoisotopic Mass: 227.02993731
• SMILES: n1(c(n[nH]c1=S)Cc1nc(sc1)N)C
• Canonical SMILES: Nc1scc(n1)Cc1n[nH]c(=S)n1C
• InChI: InChI=1S/C7H9N5S2/c1-12-5(10-11-7(12)13)2-4-3-14-6(8)9-4/h3H,2H2,1H3,(H2,8,9)(H,11,13)
• InChIKey: RYIDJWVZDWSQCF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(2-amino-1,3-thiazol-4-yl)methyl]-4-methyl-4,5-dihydro-1H-1,2,4-triazole-5-thione
• IUPAC Traditional name: 5-[(2-amino-1,3-thiazol-4-yl)methyl]-4-methyl-2H-1,2,4-triazole-3-thione
• Synonyms: 5-[(2-amino-1,3-thiazol-4-yl)methyl]-4-methyl-2,4-dihydro-3H-1,2,4-triazole-3-thione

Database IDs

• MDL Number: MFCD05719131
• PubChem SID: 162098582
• PubChem CID: 1383641

CALCULATED PROPERTIES

• Polarizability: 22.353226 Å^3
• Polar Surface Area: 66.54 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 7.8264937
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.2408733
• LogD (pH = 7.4): 1.1612322
• Log P: 1.2879943
• Molar Refractivity: 59.7852 cm^3

PROPERTIES

Physical Property

• Partition Coefficient: 2.427
• Hydrophobicity(logP): -1.583

Product Information

• Purity: 95%; 95+%