4-amino-5-(thiophen-2-yl)-4H-1,2,4-triazole-3-thiol

• ChemBase ID: 58937
• Molecular Formular: C6H6N4S2
• Molecular Mass: 198.26864
• Monoisotopic Mass: 198.00338821
• SMILES: n1nc(n(c1c1sccc1)N)S
• Canonical SMILES: Nn1c(S)nnc1c1cccs1
• InChI: InChI=1S/C6H6N4S2/c7-10-5(8-9-6(10)11)4-2-1-3-12-4/h1-3H,7H2,(H,9,11)
• InChIKey: KLQXTJFVYRRYOC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-5-(thiophen-2-yl)-4H-1,2,4-triazole-3-thiol
• IUPAC Traditional name: 4-amino-5-(thiophen-2-yl)-1,2,4-triazole-3-thiol
• Synonyms: 4-Amino-5-(2-thienyl)-4H-1,2,4-triazole-3-thiol; 4-Amino-3-mercapto-5-(thien-2-yl)-4H-1,2,4-triazole; 4-Amino-2,4-dihydro-5-(thien-2-yl)-3H-1,2,4-triazole-3-thione; 4-Amino-5-(thien-2-yl)-4H-1,2,4-triazole-3-thiol; 4-amino-5-thien-2-yl-4H-1,2,4-triazole-3-thiol

Database IDs

• CAS Number: 61019-27-0
• MDL Number: MFCD00269270
• PubChem SID: 162063700
• PubChem CID: 736990

CALCULATED PROPERTIES

• Acid pKa: 7.6031427
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.5047827
• LogD (pH = 7.4): 0.30694818
• Log P: 0.50810057
• Molar Refractivity: 64.5984 cm^3
• Polarizability: 19.435656 Å^3
• Polar Surface Area: 56.73 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 217 - 219°C; 219-220°C
• Hydrophobicity(logP): 1.708

Safety Information

• Storage Warning: IRRITANT; Irritant/Keep Cold
• TSCA Listed: false

Product Information

• Purity: 95%