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

• ChemBase ID: 27838
• Molecular Formular: C12H13N3OS
• Molecular Mass: 247.31612
• Monoisotopic Mass: 247.07793305
• SMILES: c1(n(c(nn1)S)CC=C)c1c(OC)cccc1
• Canonical SMILES: C=CCn1c(S)nnc1c1ccccc1OC
• InChI: InChI=1S/C12H13N3OS/c1-3-8-15-11(13-14-12(15)17)9-6-4-5-7-10(9)16-2/h3-7H,1,8H2,2H3,(H,14,17)
• InChIKey: DPRJSPFDWWPZKN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 23195-30-4
• MDL Number: MFCD01959323
• PubChem SID: 160991145
• PubChem CID: 695060

CALCULATED PROPERTIES

• Acid pKa: 7.9490848
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.4922872
• LogD (pH = 7.4): 2.390344
• Log P: 2.4938061
• Molar Refractivity: 82.3363 cm^3
• Polarizability: 27.404192 Å^3
• Polar Surface Area: 39.94 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.112

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%