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

• ChemBase ID: 276937
• Molecular Formular: C7H13ClN4S
• Molecular Mass: 220.72292
• Monoisotopic Mass: 220.05494512
• SMILES: n1(c(nnc1S)C1CC1)CCN.Cl
• Canonical SMILES: NCCn1c(S)nnc1C1CC1.Cl
• InChI: InChI=1S/C7H12N4S.ClH/c8-3-4-11-6(5-1-2-5)9-10-7(11)12;/h5H,1-4,8H2,(H,10,12);1H
• InChIKey: YXVNOXUFJIZFQN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD19686274
• PubChem SID: 164332847
• PubChem CID: 54594434

CALCULATED PROPERTIES

• Acid pKa: 7.8727922
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.4837544
• LogD (pH = 7.4): -0.8496424
• Log P: -0.35318604
• Molar Refractivity: 51.3985 cm^3
• Polarizability: 19.188456 Å^3
• Polar Surface Area: 56.73 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 279 - 281°C
• Hydrophobicity(logP): -0.146

Product Information

• Purity: 95%