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

• ChemBase ID: 113887
• Molecular Formular: C13H14N4OS
• Molecular Mass: 274.34146
• Monoisotopic Mass: 274.08883209
• SMILES: c1(c2c[nH]c3c2cccc3)n(c(nn1)S)CCOC
• Canonical SMILES: COCCn1c(S)nnc1c1c[nH]c2c1cccc2
• InChI: InChI=1S/C13H14N4OS/c1-18-7-6-17-12(15-16-13(17)19)10-8-14-11-5-3-2-4-9(10)11/h2-5,8,14H,6-7H2,1H3,(H,16,19)
• InChIKey: KKUPRNIYWHCGCL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(1H-indol-3-yl)-4-(2-methoxyethyl)-4H-1,2,4-triazole-3-thiol
• IUPAC Traditional name: 5-(1H-indol-3-yl)-4-(2-methoxyethyl)-1,2,4-triazole-3-thiol
• Synonyms: 5-(1{H}-indol-3-yl)-4-(2-methoxyethyl)-4{H}-1,2,4-triazole-3-thiol

Database IDs

• MDL Number: MFCD04971904
• PubChem SID: 162098845
• PubChem CID: 5627708

CALCULATED PROPERTIES

• Acid pKa: 8.166782
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.9710759
• LogD (pH = 7.4): 1.9062002
• Log P: 1.9720141
• Molar Refractivity: 88.8404 cm^3
• Polarizability: 30.95347 Å^3
• Polar Surface Area: 55.73 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 3.101

Product Information

• Purity: 95+%