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

• ChemBase ID: 233094
• Molecular Formular: C16H21N3OS
• Molecular Mass: 303.42244
• Monoisotopic Mass: 303.14053331
• SMILES: n1(c(nnc1COc1c(ccc(c1)C)C(C)C)S)CC=C
• Canonical SMILES: C=CCn1c(COc2cc(C)ccc2C(C)C)nnc1S
• InChI: InChI=1S/C16H21N3OS/c1-5-8-19-15(17-18-16(19)21)10-20-14-9-12(4)6-7-13(14)11(2)3/h5-7,9,11H,1,8,10H2,2-4H3,(H,18,21)
• InChIKey: WWGVXZQSAWLTFC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[5-methyl-2-(propan-2-yl)phenoxymethyl]-4-(prop-2-en-1-yl)-4H-1,2,4-triazole-3-thiol
• IUPAC Traditional name: 5-(2-isopropyl-5-methylphenoxymethyl)-4-(prop-2-en-1-yl)-1,2,4-triazole-3-thiol
• Synonyms: 4-allyl-5-[(2-isopropyl-5-methylphenoxy)methyl]-4H-1,2,4-triazole-3-thiol

Database IDs

• MDL Number: MFCD04379264
• PubChem SID: 164289004
• PubChem CID: 2452287

CALCULATED PROPERTIES

• Acid pKa: 7.9588513
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.0236354
• LogD (pH = 7.4): 3.9236748
• Log P: 4.025106
• Molar Refractivity: 90.4063 cm^3
• Polarizability: 33.93486 Å^3
• Polar Surface Area: 39.94 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.731

Product Information

• Purity: 95%