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

• ChemBase ID: 249512
• Molecular Formular: C9H9N3S2
• Molecular Mass: 223.31786
• Monoisotopic Mass: 223.0237893
• SMILES: n1(c(nnc1S)c1sccc1)C1CC1
• Canonical SMILES: Sc1nnc(n1C1CC1)c1cccs1
• InChI: InChI=1S/C9H9N3S2/c13-9-11-10-8(7-2-1-5-14-7)12(9)6-3-4-6/h1-2,5-6H,3-4H2,(H,11,13)
• InChIKey: XNQIVODBVLOPRU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06655863
• PubChem SID: 164305422
• PubChem CID: 4962441

CALCULATED PROPERTIES

• Acid pKa: 7.803095
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.1608465
• LogD (pH = 7.4): 2.0246649
• Log P: 2.1629403
• Molar Refractivity: 70.8115 cm^3
• Polarizability: 22.992823 Å^3
• Polar Surface Area: 30.71 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 16 - 18°C
• Hydrophobicity(logP): 2.098

Product Information

• Purity: 95%