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

• ChemBase ID: 27867
• Molecular Formular: C12H13N3OS
• Molecular Mass: 247.31612
• Monoisotopic Mass: 247.07793305
• SMILES: n1(c(nnc1COc1ccccc1)S)CC=C
• Canonical SMILES: C=CCn1c(COc2ccccc2)nnc1S
• InChI: InChI=1S/C12H13N3OS/c1-2-8-15-11(13-14-12(15)17)9-16-10-6-4-3-5-7-10/h2-7H,1,8-9H2,(H,14,17)
• InChIKey: NIAYRNAJFNFAIP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00099440; MFCD00618999
• PubChem SID: 160991174
• PubChem CID: 720960

CALCULATED PROPERTIES

• Acid pKa: 7.7212067
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.2641518
• LogD (pH = 7.4): 2.1049058
• Log P: 2.2666755
• Molar Refractivity: 71.1743 cm^3
• Polarizability: 26.722311 Å^3
• Polar Surface Area: 39.94 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.355

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%