3-(1H-1,2,4-triazol-1-yl)propanimidamide dihydrochloride

• ChemBase ID: 266335
• Molecular Formular: C5H11Cl2N5
• Molecular Mass: 212.08034
• Monoisotopic Mass: 211.03915074
• SMILES: n1cnn(c1)CCC(=N)N.Cl.Cl
• Canonical SMILES: NC(=N)CCn1ncnc1.Cl.Cl
• InChI: InChI=1S/C5H9N5.2ClH/c6-5(7)1-2-10-4-8-3-9-10;;/h3-4H,1-2H2,(H3,6,7);2*1H
• InChIKey: JZPHUYUGIYLRBP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1H-1,2,4-triazol-1-yl)propanimidamide dihydrochloride
• IUPAC Traditional name: 3-(1,2,4-triazol-1-yl)propanimidamide dihydrochloride
• Synonyms: 3-(1H-1,2,4-triazol-1-yl)propanimidamide dihydrochloride

Database IDs

• MDL Number: MFCD15209651
• PubChem SID: 164322245
• PubChem CID: 47002673

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -3.7232196
• LogD (pH = 7.4): -3.721986
• Log P: -1.3075322
• Molar Refractivity: 59.3358 cm^3
• Polarizability: 13.607539 Å^3
• Polar Surface Area: 80.58 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 273 - 275°C
• Hydrophobicity(logP): -1.789

Product Information

• Purity: 95%