5-[(2-aminoethyl)sulfanyl]-3-methyl-1H-1,2,4-triazole

• ChemBase ID: 16972
• Molecular Formular: C5H10N4S
• Molecular Mass: 158.2247
• Monoisotopic Mass: 158.06261734
• SMILES: c1(nc(n[nH]1)C)SCCN
• Canonical SMILES: Cc1nc([nH]n1)SCCN
• InChI: InChI=1S/C5H10N4S/c1-4-7-5(9-8-4)10-3-2-6/h2-3,6H2,1H3,(H,7,8,9)
• InChIKey: HZXHKHYOZYEEOQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(2-aminoethyl)sulfanyl]-3-methyl-1H-1,2,4-triazole
• IUPAC Traditional name: 3-[(2-aminoethyl)sulfanyl]-5-methyl-2H-1,2,4-triazole
• Synonyms: 2-[(3-methyl-1H-1,2,4-triazol-5-yl)thio]ethanamine; 2-(5-Methyl-2H-[1,2,4]triazol-3-ylsulfanyl)-ethylamine

Database IDs

• CAS Number: 842955-68-4
• MDL Number: MFCD11576649; MFCD07186372
• PubChem SID: 160980279
• PubChem CID: 3157483

CALCULATED PROPERTIES

• Acid pKa: 8.285448
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.6822941
• LogD (pH = 7.4): -1.5155809
• Log P: -0.73761976
• Molar Refractivity: 43.9291 cm^3
• Polarizability: 16.30895 Å^3
• Polar Surface Area: 67.59 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false