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

• ChemBase ID: 57247
• Molecular Formular: C7H8N4S2
• Molecular Mass: 212.29522
• Monoisotopic Mass: 212.01903828
• SMILES: n1nc(n(c1Cc1sccc1)N)S
• Canonical SMILES: Nn1c(nnc1S)Cc1cccs1
• InChI: InChI=1S/C7H8N4S2/c8-11-6(9-10-7(11)12)4-5-2-1-3-13-5/h1-3H,4,8H2,(H,10,12)
• InChIKey: SHWWBUNFIITICP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-5-(thiophen-2-ylmethyl)-4H-1,2,4-triazole-3-thiol
• IUPAC Traditional name: 4-amino-5-(thiophen-2-ylmethyl)-1,2,4-triazole-3-thiol
• Synonyms: 4-Amino-5-(2-thienylmethyl)-4H-1,2,4-triazole-3-thiol

Database IDs

• MDL Number: MFCD03030244
• PubChem SID: 162062010
• PubChem CID: 24206143

CALCULATED PROPERTIES

• Acid pKa: 7.5168643
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.57239324
• LogD (pH = 7.4): 0.34221187
• Log P: 0.5764682
• Molar Refractivity: 58.6594 cm^3
• Polarizability: 20.522266 Å^3
• Polar Surface Area: 56.73 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false