5-(2-amino-4-methyl-1,3-thiazol-5-yl)-4-(prop-2-en-1-yl)-4H-1,2,4-triazole-3-thiol

• ChemBase ID: 254154
• Molecular Formular: C9H11N5S2
• Molecular Mass: 253.34714
• Monoisotopic Mass: 253.04558738
• SMILES: c1(c2c(nc(s2)N)C)n(c(nn1)S)CC=C
• Canonical SMILES: C=CCn1c(S)nnc1c1sc(nc1C)N
• InChI: InChI=1S/C9H11N5S2/c1-3-4-14-7(12-13-9(14)15)6-5(2)11-8(10)16-6/h3H,1,4H2,2H3,(H2,10,11)(H,13,15)
• InChIKey: SSVHHRGSWQBLDQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09802082
• PubChem SID: 164310064
• PubChem CID: 931717

CALCULATED PROPERTIES

• Acid pKa: 7.769309
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.2842162
• LogD (pH = 7.4): 1.1459638
• Log P: 1.2936705
• Molar Refractivity: 79.6308 cm^3
• Polarizability: 25.588675 Å^3
• Polar Surface Area: 69.62 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.02

Product Information

• Purity: 95%