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

• ChemBase ID: 118272
• Molecular Formular: C5H10N4S
• Molecular Mass: 158.2247
• Monoisotopic Mass: 158.06261734
• SMILES: n1(c(nnc1)SCCN)C
• Canonical SMILES: Cn1cnnc1SCCN
• InChI: InChI=1S/C5H10N4S/c1-9-4-7-8-5(9)10-3-2-6/h4H,2-3,6H2,1H3
• InChIKey: VJDWAEVSQZZGCP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09864196
• PubChem SID: 162106929
• PubChem CID: 28063064

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -3.6066406
• LogD (pH = 7.4): -2.6110954
• Log P: -0.62620187
• Molar Refractivity: 44.5109 cm^3
• Polarizability: 16.318924 Å^3
• Polar Surface Area: 56.73 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.61

Product Information

• Purity: 95+%
• Salt Data: 2 HBr