4-(2-aminoethyl)-5-methyl-4H-1,2,4-triazole-3-thiol hydrochloride

• ChemBase ID: 278848
• Molecular Formular: C5H11ClN4S
• Molecular Mass: 194.68564
• Monoisotopic Mass: 194.03929505
• SMILES: n1(c(nnc1C)S)CCN.Cl
• Canonical SMILES: NCCn1c(C)nnc1S.Cl
• InChI: InChI=1S/C5H10N4S.ClH/c1-4-7-8-5(10)9(4)3-2-6;/h2-3,6H2,1H3,(H,8,10);1H
• InChIKey: QBUOGPYFADQAAF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-aminoethyl)-5-methyl-4H-1,2,4-triazole-3-thiol hydrochloride
• IUPAC Traditional name: 4-(2-aminoethyl)-5-methyl-1,2,4-triazole-3-thiol hydrochloride
• Synonyms: 4-(2-aminoethyl)-5-methyl-4H-1,2,4-triazole-3-thiol hydrochloride

Database IDs

• MDL Number: MFCD20233538
• PubChem SID: 164334758
• PubChem CID: 54595013

CALCULATED PROPERTIES

• Acid pKa: 7.85315
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -3.2498524
• LogD (pH = 7.4): -1.6151832
• Log P: -1.1321423
• Molar Refractivity: 43.9993 cm^3
• Polarizability: 16.238745 Å^3
• Polar Surface Area: 56.73 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.59

Product Information

• Purity: 95%