5-(2-phenylcyclopropyl)-4-(prop-2-en-1-yl)-4H-1,2,4-triazole-3-thiol

• ChemBase ID: 27914
• Molecular Formular: C14H15N3S
• Molecular Mass: 257.354
• Monoisotopic Mass: 257.0986685
• SMILES: c1(n(c(nn1)S)CC=C)C1C(C1)c1ccccc1
• Canonical SMILES: C=CCn1c(nnc1S)C1CC1c1ccccc1
• InChI: InChI=1S/C14H15N3S/c1-2-8-17-13(15-16-14(17)18)12-9-11(12)10-6-4-3-5-7-10/h2-7,11-12H,1,8-9H2,(H,16,18)
• InChIKey: CMFMXWPZLFNEKY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2-phenylcyclopropyl)-4-(prop-2-en-1-yl)-4H-1,2,4-triazole-3-thiol
• IUPAC Traditional name: 5-(2-phenylcyclopropyl)-4-(prop-2-en-1-yl)-1,2,4-triazole-3-thiol
• Synonyms: 4-Allyl-5-(2-phenylcyclopropyl)-4H-1,2,4-triazole-3-thiol

Database IDs

• MDL Number: MFCD04968885
• PubChem SID: 160991221
• PubChem CID: 25219022

CALCULATED PROPERTIES

• Acid pKa: 8.037253
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.9489067
• LogD (pH = 7.4): 2.864029
• Log P: 2.9503913
• Molar Refractivity: 77.255 cm^3
• Polarizability: 28.84916 Å^3
• Polar Surface Area: 30.71 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false