5-cyclopropyl-4-phenyl-4H-1,2,4-triazole-3-thiol

• ChemBase ID: 231981
• Molecular Formular: C11H11N3S
• Molecular Mass: 217.29014
• Monoisotopic Mass: 217.06736837
• SMILES: n1(c(nnc1S)C1CC1)c1ccccc1
• Canonical SMILES: Sc1nnc(n1c1ccccc1)C1CC1
• InChI: InChI=1S/C11H11N3S/c15-11-13-12-10(8-6-7-8)14(11)9-4-2-1-3-5-9/h1-5,8H,6-7H2,(H,13,15)
• InChIKey: WLGLHDYAQXRRMM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-cyclopropyl-4-phenyl-4H-1,2,4-triazole-3-thiol
• IUPAC Traditional name: 5-cyclopropyl-4-phenyl-1,2,4-triazole-3-thiol
• Synonyms: 5-Cyclopropyl-4-phenyl-4H-[1,2,4]triazole-3-thiol

Database IDs

• MDL Number: MFCD03986056
• PubChem SID: 164287891
• PubChem CID: 965837

CALCULATED PROPERTIES

• Acid pKa: 7.9580083
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.9049735
• LogD (pH = 7.4): 1.803874
• Log P: 1.9066
• Molar Refractivity: 73.5456 cm^3
• Polarizability: 24.321606 Å^3
• Polar Surface Area: 30.71 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.195

Product Information

• Purity: 95%