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

• ChemBase ID: 28070
• Molecular Formular: C14H17N3OS
• Molecular Mass: 275.36928
• Monoisotopic Mass: 275.10923318
• SMILES: n1(c(nnc1S)c1ccc(OC2CCCC2)cc1)C
• Canonical SMILES: Sc1nnc(n1C)c1ccc(cc1)OC1CCCC1
• InChI: InChI=1S/C14H17N3OS/c1-17-13(15-16-14(17)19)10-6-8-12(9-7-10)18-11-4-2-3-5-11/h6-9,11H,2-5H2,1H3,(H,16,19)
• InChIKey: WQSJRYKORJSYNM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[4-(cyclopentyloxy)phenyl]-4-methyl-4H-1,2,4-triazole-3-thiol
• IUPAC Traditional name: 5-[4-(cyclopentyloxy)phenyl]-4-methyl-1,2,4-triazole-3-thiol
• Synonyms: 5-[4-(Cyclopentyloxy)phenyl]-4-methyl-4H-1,2,4-triazole-3-thiol

Database IDs

• MDL Number: MFCD04968918
• PubChem SID: 160991377
• PubChem CID: 25219036

CALCULATED PROPERTIES

• Acid pKa: 7.6659355
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.1143377
• LogD (pH = 7.4): 2.9378848
• Log P: 3.1172583
• Molar Refractivity: 89.5868 cm^3
• Polarizability: 30.510937 Å^3
• Polar Surface Area: 39.94 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false