4-(prop-2-en-1-yl)-4H-1,2,4-triazole-3-thiol

• ChemBase ID: 232321
• Molecular Formular: C5H7N3S
• Molecular Mass: 141.19418
• Monoisotopic Mass: 141.03606824
• SMILES: n1(c(nnc1)S)CC=C
• Canonical SMILES: C=CCn1cnnc1S
• InChI: InChI=1S/C5H7N3S/c1-2-3-8-4-6-7-5(8)9/h2,4H,1,3H2,(H,7,9)
• InChIKey: YOJMCUNJVJCMGP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(prop-2-en-1-yl)-4H-1,2,4-triazole-3-thiol
• IUPAC Traditional name: 4-(prop-2-en-1-yl)-1,2,4-triazole-3-thiol
• Synonyms: 4-Allyl-4H-[1,2,4]triazole-3-thiol

Database IDs

• MDL Number: MFCD02178658
• PubChem SID: 164288231
• PubChem CID: 2063958

CALCULATED PROPERTIES

• Acid pKa: 7.670194
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.6237491
• LogD (pH = 7.4): 0.44874358
• Log P: 0.6267072
• Molar Refractivity: 40.7715 cm^3
• Polarizability: 14.618557 Å^3
• Polar Surface Area: 30.71 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.518

Product Information

• Purity: 95%