5-[4-(cyclopentyloxy)phenyl]-4-(prop-2-en-1-yl)-4H-1,2,4-triazole-3-thiol

• ChemBase ID: 28072
• Molecular Formular: C16H19N3OS
• Molecular Mass: 301.40656
• Monoisotopic Mass: 301.12488324
• SMILES: n1(c(nnc1S)c1ccc(OC2CCCC2)cc1)CC=C
• Canonical SMILES: C=CCn1c(S)nnc1c1ccc(cc1)OC1CCCC1
• InChI: InChI=1S/C16H19N3OS/c1-2-11-19-15(17-18-16(19)21)12-7-9-14(10-8-12)20-13-5-3-4-6-13/h2,7-10,13H,1,3-6,11H2,(H,18,21)
• InChIKey: ZEEVWOQMYZEZHO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD04968920
• PubChem SID: 160991379
• PubChem CID: 25219038

CALCULATED PROPERTIES

• Acid pKa: 7.7578273
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.8461359
• LogD (pH = 7.4): 3.697618
• Log P: 3.8485081
• Molar Refractivity: 98.7495 cm^3
• Polarizability: 34.03898 Å^3
• Polar Surface Area: 39.94 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false