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

• ChemBase ID: 249716
• Molecular Formular: C13H12N4S
• Molecular Mass: 256.32618
• Monoisotopic Mass: 256.0782674
• SMILES: c1(n(c(nn1)S)C1CC1)c1c[nH]c2c1cccc2
• Canonical SMILES: Sc1nnc(n1C1CC1)c1c[nH]c2c1cccc2
• InChI: InChI=1S/C13H12N4S/c18-13-16-15-12(17(13)8-5-6-8)10-7-14-11-4-2-1-3-9(10)11/h1-4,7-8,14H,5-6H2,(H,16,18)
• InChIKey: ZHELPWYYTQLQJA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD07312882
• PubChem SID: 164305626
• PubChem CID: 16226698

CALCULATED PROPERTIES

• Acid pKa: 8.181765
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.483647
• LogD (pH = 7.4): 2.4208033
• Log P: 2.484554
• Molar Refractivity: 85.0081 cm^3
• Polarizability: 29.550804 Å^3
• Polar Surface Area: 46.5 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 16 - 18°C
• Hydrophobicity(logP): 2.402

Product Information

• Purity: 95%