5-[1-(2-methylphenoxy)ethyl]-4-(prop-2-en-1-yl)-4H-1,2,4-triazole-3-thiol

• ChemBase ID: 28015
• Molecular Formular: C14H17N3OS
• Molecular Mass: 275.36928
• Monoisotopic Mass: 275.10923318
• SMILES: n1(c(nnc1S)C(Oc1c(C)cccc1)C)CC=C
• Canonical SMILES: C=CCn1c(S)nnc1C(Oc1ccccc1C)C
• InChI: InChI=1S/C14H17N3OS/c1-4-9-17-13(15-16-14(17)19)11(3)18-12-8-6-5-7-10(12)2/h4-8,11H,1,9H2,2-3H3,(H,16,19)
• InChIKey: RASINPALMTXUMF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 667414-42-8
• MDL Number: MFCD04054722
• PubChem SID: 160991322
• PubChem CID: 3570472

CALCULATED PROPERTIES

• Acid pKa: 7.859117
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.3470192
• LogD (pH = 7.4): 3.2249691
• Log P: 3.3488612
• Molar Refractivity: 80.7094 cm^3
• Polarizability: 30.328972 Å^3
• Polar Surface Area: 39.94 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false