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

• ChemBase ID: 27849
• Molecular Formular: C14H17N3O3S
• Molecular Mass: 307.36808
• Monoisotopic Mass: 307.09906242
• SMILES: n1(c(nnc1S)c1cc(c(c(c1)OC)OC)OC)CC=C
• Canonical SMILES: C=CCn1c(S)nnc1c1cc(OC)c(c(c1)OC)OC
• InChI: InChI=1S/C14H17N3O3S/c1-5-6-17-13(15-16-14(17)21)9-7-10(18-2)12(20-4)11(8-9)19-3/h5,7-8H,1,6H2,2-4H3,(H,16,21)
• InChIKey: WYCLSGGCWPZUKL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD01038805
• PubChem SID: 160991156
• PubChem CID: 802092

CALCULATED PROPERTIES

• Acid pKa: 7.6945457
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.1757438
• LogD (pH = 7.4): 2.0083826
• Log P: 2.1784637
• Molar Refractivity: 95.2627 cm^3
• Polarizability: 32.44377 Å^3
• Polar Surface Area: 58.4 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.258

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%