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

• ChemBase ID: 249513
• Molecular Formular: C10H11N3S2
• Molecular Mass: 237.34444
• Monoisotopic Mass: 237.03943937
• SMILES: n1(c(nnc1S)Cc1sccc1)C1CC1
• Canonical SMILES: Sc1nnc(n1C1CC1)Cc1cccs1
• InChI: InChI=1S/C10H11N3S2/c14-10-12-11-9(13(10)7-3-4-7)6-8-2-1-5-15-8/h1-2,5,7H,3-4,6H2,(H,12,14)
• InChIKey: YFLJIWADRKDDKS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06655864
• PubChem SID: 164305423
• PubChem CID: 4962442

CALCULATED PROPERTIES

• Acid pKa: 7.7287097
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.2286835
• LogD (pH = 7.4): 2.0718164
• Log P: 2.2313077
• Molar Refractivity: 64.8725 cm^3
• Polarizability: 24.0729 Å^3
• Polar Surface Area: 30.71 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 16 - 18°C
• Hydrophobicity(logP): 0.33

Product Information

• Purity: 95%