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

• ChemBase ID: 234845
• Molecular Formular: C7H6ClN3S
• Molecular Mass: 199.66064
• Monoisotopic Mass: 198.99709589
• SMILES: c1(nc([nH]n1)CCl)c1sccc1
• Canonical SMILES: ClCc1[nH]nc(n1)c1cccs1
• InChI: InChI=1S/C7H6ClN3S/c8-4-6-9-7(11-10-6)5-2-1-3-12-5/h1-3H,4H2,(H,9,10,11)
• InChIKey: RNSVSCIJNVARJX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(chloromethyl)-3-(thiophen-2-yl)-1H-1,2,4-triazole
• IUPAC Traditional name: 3-(chloromethyl)-5-(thiophen-2-yl)-2H-1,2,4-triazole
• Synonyms: 5-(chloromethyl)-3-(thiophen-2-yl)-1H-1,2,4-triazole

Database IDs

• MDL Number: MFCD21960452
• PubChem SID: 164290755
• PubChem CID: 71755376

CALCULATED PROPERTIES

• Acid pKa: 8.531637
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.4173272
• LogD (pH = 7.4): 2.3876798
• Log P: 2.4177234
• Molar Refractivity: 60.4144 cm^3
• Polarizability: 18.91549 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 159 - 161°C
• Hydrophobicity(logP): 2.28

Product Information

• Purity: 95%