5-(1H-indol-3-yl)-4-(oxolan-2-ylmethyl)-4H-1,2,4-triazole-3-thiol

• ChemBase ID: 230281
• Molecular Formular: C15H16N4OS
• Molecular Mass: 300.37874
• Monoisotopic Mass: 300.10448215
• SMILES: n1(c(c2c[nH]c3c2cccc3)nnc1S)CC1OCCC1
• Canonical SMILES: Sc1nnc(n1CC1CCCO1)c1c[nH]c2c1cccc2
• InChI: InChI=1S/C15H16N4OS/c21-15-18-17-14(19(15)9-10-4-3-7-20-10)12-8-16-13-6-2-1-5-11(12)13/h1-2,5-6,8,10,16H,3-4,7,9H2,(H,18,21)
• InChIKey: NBSKZRXAOBUAFJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(1H-indol-3-yl)-4-(oxolan-2-ylmethyl)-4H-1,2,4-triazole-3-thiol
• IUPAC Traditional name: 5-(1H-indol-3-yl)-4-(oxolan-2-ylmethyl)-1,2,4-triazole-3-thiol
• Synonyms: 5-(1H-Indol-3-yl)-4-(tetrahydro-furan-2-ylmethyl)-4H-[1,2,4]triazole-3-thiol

Database IDs

• MDL Number: MFCD04611996
• PubChem SID: 164286191
• PubChem CID: 5940749

CALCULATED PROPERTIES

• Acid pKa: 8.15526
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.4366164
• LogD (pH = 7.4): 2.3701367
• Log P: 2.4375787
• Molar Refractivity: 96.0516 cm^3
• Polarizability: 33.908283 Å^3
• Polar Surface Area: 55.73 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 251 - 253°C
• Hydrophobicity(logP): 2.296

Product Information

• Purity: 95%