5-[(2-aminoethyl)sulfanyl]-1H-1,2,4-triazole

• ChemBase ID: 307188
• Molecular Formular: C4H8N4S
• Molecular Mass: 144.19812
• Monoisotopic Mass: 144.04696728
• SMILES: n1c([nH]nc1)SCCN
• Canonical SMILES: NCCSc1ncn[nH]1
• InChI: InChI=1S/C4H8N4S/c5-1-2-9-4-6-3-7-8-4/h3H,1-2,5H2,(H,6,7,8)
• InChIKey: VKHQZYSNDYRJDZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11576648

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -3.0033214
• LogD (pH = 7.4): -1.8589268
• Log P: -1.6759654
• Molar Refractivity: 39.3047 cm^3
• Polarizability: 14.552397 Å^3
• Polar Surface Area: 67.59 Å^2