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

• ChemBase ID: 27991
• Molecular Formular: C13H15N3O2S
• Molecular Mass: 277.3421
• Monoisotopic Mass: 277.08849774
• SMILES: n1(c(nnc1COc1ccc(cc1)OC)S)CC=C
• Canonical SMILES: C=CCn1c(COc2ccc(cc2)OC)nnc1S
• InChI: InChI=1S/C13H15N3O2S/c1-3-8-16-12(14-15-13(16)19)9-18-11-6-4-10(17-2)5-7-11/h3-7H,1,8-9H2,2H3,(H,15,19)
• InChIKey: QRETVRFAPFWBRB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 669740-18-5
• MDL Number: MFCD04054996
• PubChem SID: 160991298
• PubChem CID: 1092866

CALCULATED PROPERTIES

• Acid pKa: 7.48468
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.1046774
• LogD (pH = 7.4): 1.8614438
• Log P: 2.1090043
• Molar Refractivity: 77.6375 cm^3
• Polarizability: 29.245916 Å^3
• Polar Surface Area: 49.17 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.294

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%