5-[(2-aminoethyl)sulfanyl]-1H-1,2,3-triazole

• ChemBase ID: 306534
• Molecular Formular: C4H8N4S
• Molecular Mass: 144.19812
• Monoisotopic Mass: 144.04696728
• SMILES: n1[nH]c(cn1)SCCN
• Canonical SMILES: NCCSc1cnn[nH]1
• InChI: InChI=1S/C4H8N4S/c5-1-2-9-4-3-6-8-7-4/h3H,1-2,5H2,(H,6,7,8)
• InChIKey: KDWJZTNZTWBKFT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(2-aminoethyl)sulfanyl]-1H-1,2,3-triazole
• IUPAC Traditional name: 4-[(2-aminoethyl)sulfanyl]-3H-1,2,3-triazole
• Synonyms: 2-(1H-1,2,3-triazol-5-ylthio)ethanamine

Database IDs

• CAS Number: 915919-69-6
• MDL Number: MFCD20502457

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -3.3311107
• LogD (pH = 7.4): -2.1962059
• Log P: -1.8968915
• Molar Refractivity: 38.2676 cm^3
• Polarizability: 14.546017 Å^3
• Polar Surface Area: 67.59 Å^2