4-(3-methylbutyl)-5-(phenoxymethyl)-4H-1,2,4-triazole-3-thiol

• ChemBase ID: 238969
• Molecular Formular: C14H19N3OS
• Molecular Mass: 277.38516
• Monoisotopic Mass: 277.12488324
• SMILES: n1(c(nnc1COc1ccccc1)S)CCC(C)C
• Canonical SMILES: CC(CCn1c(COc2ccccc2)nnc1S)C
• InChI: InChI=1S/C14H19N3OS/c1-11(2)8-9-17-13(15-16-14(17)19)10-18-12-6-4-3-5-7-12/h3-7,11H,8-10H2,1-2H3,(H,16,19)
• InChIKey: SSXZGMOCHMKNCC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3-methylbutyl)-5-(phenoxymethyl)-4H-1,2,4-triazole-3-thiol
• IUPAC Traditional name: 4-(3-methylbutyl)-5-(phenoxymethyl)-1,2,4-triazole-3-thiol
• Synonyms: 4-(3-methylbutyl)-5-(phenoxymethyl)-4H-1,2,4-triazole-3-thiol

Database IDs

• MDL Number: MFCD06655195
• PubChem SID: 164294879
• PubChem CID: 3298745

CALCULATED PROPERTIES

• Acid pKa: 7.870854
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.144547
• LogD (pH = 7.4): 3.025299
• Log P: 3.1463437
• Molar Refractivity: 80.4338 cm^3
• Polarizability: 30.566936 Å^3
• Polar Surface Area: 39.94 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.417

Product Information

• Purity: 95%