4-amino-5-benzyl-4H-1,2,4-triazole-3-thiol

• ChemBase ID: 71853
• Molecular Formular: C9H10N4S
• Molecular Mass: 206.2675
• Monoisotopic Mass: 206.06261734
• SMILES: n1(c(nnc1Cc1ccccc1)S)N
• Canonical SMILES: Nn1c(nnc1S)Cc1ccccc1
• InChI: InChI=1S/C9H10N4S/c10-13-8(11-12-9(13)14)6-7-4-2-1-3-5-7/h1-5H,6,10H2,(H,12,14)
• InChIKey: BQNXPJGHKISKRZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-5-benzyl-4H-1,2,4-triazole-3-thiol
• IUPAC Traditional name: 4-amino-5-benzyl-1,2,4-triazole-3-thiol
• Synonyms: 4-Amino-5-benzyl-4H-1,2,4-triazole-3-thiol; 4-Amino-5-benzyl-4H-[1,2,4]triazole-3-thiol

Database IDs

• CAS Number: 13373-10-9
• MDL Number: MFCD00269274
• PubChem SID: 162037209
• PubChem CID: 767235

CALCULATED PROPERTIES

• Acid pKa: 7.7429175
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.6611185
• LogD (pH = 7.4): 0.50834084
• Log P: 0.66358685
• Molar Refractivity: 61.7695 cm^3
• Polarizability: 21.818102 Å^3
• Polar Surface Area: 56.73 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 179 - 181°C
• Partition Coefficient: 1.294
• Hydrophobicity(logP): 1.694

Safety Information

• Storage Warning: IRRITANT

Product Information

• Purity: 95%; 95+%