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

• ChemBase ID: 277169
• Molecular Formular: C7H15ClN4S
• Molecular Mass: 222.7388
• Monoisotopic Mass: 222.07059518
• SMILES: n1(c(nnc1S)C(C)C)CCN.Cl
• Canonical SMILES: NCCn1c(S)nnc1C(C)C.Cl
• InChI: InChI=1S/C7H14N4S.ClH/c1-5(2)6-9-10-7(12)11(6)4-3-8;/h5H,3-4,8H2,1-2H3,(H,10,12);1H
• InChIKey: VPZPUFIWOOCFBD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD20233454
• PubChem SID: 164333079
• PubChem CID: 54594525

CALCULATED PROPERTIES

• Acid pKa: 8.010245
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.1123822
• LogD (pH = 7.4): -0.48970804
• Log P: 0.103577815
• Molar Refractivity: 53.2007 cm^3
• Polarizability: 19.909874 Å^3
• Polar Surface Area: 56.73 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.338

Product Information

• Purity: 95%