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

• ChemBase ID: 34272
• Molecular Formular: C7H16Br2N4S
• Molecular Mass: 348.10174
• Monoisotopic Mass: 345.94624153
• SMILES: n1(c(nnc1C)SCCN)CC.Br.Br
• Canonical SMILES: NCCSc1nnc(n1CC)C.Br.Br
• InChI: InChI=1S/C7H14N4S.2BrH/c1-3-11-6(2)9-10-7(11)12-5-4-8;;/h3-5,8H2,1-2H3;2*1H
• InChIKey: UJRNSMSALHFSJI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12027044
• PubChem SID: 160997579
• PubChem CID: 44120525

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
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false