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

• ChemBase ID: 55300
• Molecular Formular: C6H14Br2N4S
• Molecular Mass: 334.07516
• Monoisotopic Mass: 331.93059147
• SMILES: n1(c(nnc1C)SCCN)C.Br.Br
• Canonical SMILES: NCCSc1nnc(n1C)C.Br.Br
• InChI: InChI=1S/C6H12N4S.2BrH/c1-5-8-9-6(10(5)2)11-4-3-7;;/h3-4,7H2,1-2H3;2*1H
• InChIKey: UYHYGFATKDCOHD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(2-aminoethyl)sulfanyl]-4,5-dimethyl-4H-1,2,4-triazole dihydrobromide
• IUPAC Traditional name: 3-[(2-aminoethyl)sulfanyl]-4,5-dimethyl-1,2,4-triazole dihydrobromide
• Synonyms: {2-[(4,5-Dimethyl-4H-1,2,4-triazol-3-yl)thio]-ethyl}amine dihydrobromide

Database IDs

• MDL Number: MFCD13250111
• PubChem SID: 162060063
• PubChem CID: 56773540

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -3.4845157
• LogD (pH = 7.4): -2.4929323
• Log P: -0.5031372
• Molar Refractivity: 48.9516 cm^3
• Polarizability: 18.076847 Å^3
• Polar Surface Area: 56.73 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false