3-(thiophen-2-yl)-1H-1,2,4-triazol-5-amine

• ChemBase ID: 123501
• Molecular Formular: C6H6N4S
• Molecular Mass: 166.20364
• Monoisotopic Mass: 166.03131721
• SMILES: n1c(n[nH]c1N)c1sccc1
• Canonical SMILES: Nc1[nH]nc(n1)c1cccs1
• InChI: InChI=1S/C6H6N4S/c7-6-8-5(9-10-6)4-2-1-3-11-4/h1-3H,(H3,7,8,9,10)
• InChIKey: XMLRXJVRTGHHIJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(thiophen-2-yl)-1H-1,2,4-triazol-5-amine; 5-(thiophen-2-yl)-4H-1,2,4-triazol-3-amine
• IUPAC Traditional name: 5-(thiophen-2-yl)-2H-1,2,4-triazol-3-amine; 5-(thiophen-2-yl)-4H-1,2,4-triazol-3-amine
• Synonyms: 3-(thiophen-2-yl)-1H-1,2,4-triazol-5-amine; 5-thien-2-yl-4H-1,2,4-triazol-3-amine; 3-(2-thienyl)-1H-1,2,4-triazol-5-amine

Database IDs

• CAS Number: 4922-99-0
• MDL Number: MFCD09832477
• PubChem SID: 162217854
• PubChem CID: 10797134

CALCULATED PROPERTIES

• Molar Refractivity: 55.3942 cm^3
• Polarizability: 16.36127 Å^3
• Polar Surface Area: 67.59 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• Acid pKa: 9.696093
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.5345395
• LogD (pH = 7.4): 1.5210546
• Log P: 1.5396448

PROPERTIES

Physical Property

• Melting Point: 202 - 204°C
• Hydrophobicity(logP): 1.205

Product Information

• Purity: 95%