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

• ChemBase ID: 113703
• Molecular Formular: C9H11N5S2
• Molecular Mass: 253.34714
• Monoisotopic Mass: 253.04558738
• SMILES: n1(c(n[nH]c1=S)Cc1nc(sc1)N)CC=C
• Canonical SMILES: Nc1nc(cs1)Cc1n[nH]c(=S)n1CC=C
• InChI: InChI=1S/C9H11N5S2/c1-2-3-14-7(12-13-9(14)15)4-6-5-16-8(10)11-6/h2,5H,1,3-4H2,(H2,10,11)(H,13,15)
• InChIKey: YIRKOLIHHIEQIC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD05719126
• PubChem SID: 162098558
• PubChem CID: 1383640

CALCULATED PROPERTIES

• Acid pKa: 7.811051
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.9720554
• LogD (pH = 7.4): 1.8886459
• Log P: 2.019244
• Molar Refractivity: 68.9479 cm^3
• Polarizability: 25.772629 Å^3
• Polar Surface Area: 66.54 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 3.089
• Hydrophobicity(logP): -1.009

Product Information

• Purity: 95%; 95+%