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

• ChemBase ID: 308796
• Molecular Formular: C7H14N4S
• Molecular Mass: 186.27786
• Monoisotopic Mass: 186.09391747
• SMILES: n1(c(nnc1C)SCCN)CC
• Canonical SMILES: NCCSc1nnc(n1CC)C
• InChI: InChI=1S/C7H14N4S/c1-3-11-6(2)9-10-7(11)12-5-4-8/h3-5,8H2,1-2H3
• InChIKey: PUKSIMMEVATLSD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1114597-94-2
• MDL Number: MFCD12197626

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -3.1276593
• LogD (pH = 7.4): -2.1359067
• Log P: -0.14632921
• Molar Refractivity: 53.7002 cm^3
• Polarizability: 19.91357 Å^3
• Polar Surface Area: 56.73 Å^2