5-(aminomethyl)-4-cyclopropyl-4H-1,2,4-triazole-3-thiol hydrochloride

• ChemBase ID: 270869
• Molecular Formular: C6H11ClN4S
• Molecular Mass: 206.69634
• Monoisotopic Mass: 206.03929505
• SMILES: n1(c(nnc1CN)S)C1CC1.Cl
• Canonical SMILES: NCc1nnc(n1C1CC1)S.Cl
• InChI: InChI=1S/C6H10N4S.ClH/c7-3-5-8-9-6(11)10(5)4-1-2-4;/h4H,1-3,7H2,(H,9,11);1H
• InChIKey: HDRIQDOGQZLZCR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD17977017
• PubChem SID: 164326779
• PubChem CID: 50988716

CALCULATED PROPERTIES

• Acid pKa: 7.3581805
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.4358382
• LogD (pH = 7.4): -0.91949844
• Log P: -0.8472028
• Molar Refractivity: 46.6204 cm^3
• Polarizability: 17.429403 Å^3
• Polar Surface Area: 56.73 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 286 - 288°C
• Hydrophobicity(logP): -0.57

Product Information

• Purity: 95%