1H-1,2,4-triazole-1-carboximidamide hydrochloride

• ChemBase ID: 152588
• Molecular Formular: C3H6ClN5
• Molecular Mass: 147.56624
• Monoisotopic Mass: 147.0311729
• SMILES: c1ncn(n1)C(=N)N.Cl
• Canonical SMILES: NC(=N)n1cncn1.Cl
• InChI: InChI=1S/C3H5N5.ClH/c4-3(5)8-2-6-1-7-8;/h1-2H,(H3,4,5);1H
• InChIKey: JDDXNENZFOOLTP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1H-1,2,4-triazole-1-carboximidamide hydrochloride
• IUPAC Traditional name: 1,2,4-triazole-1-carboximidamide hydrochloride
• Synonyms: 1-Amidino-1H-1,2,4-triazole hydrochloride; 1H-1,2,4-Triazole-1-carboxamidine hydrochloride; 1H-1,2,4-Triazole-1-carboximidamide hydrochloride; 1-脒基-1H-1,2,4-三氮唑 盐酸盐; 1H-1,2,4-三氮唑-1-甲脒 盐酸盐

Database IDs

• CAS Number: 19503-26-5
• MDL Number: MFCD03095468
• Beilstein Number: 9500271
• PubChem SID: 162246733; 24886936
• PubChem CID: 16218515

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -3.6707034
• LogD (pH = 7.4): -2.7821257
• Log P: -1.2954648
• Molar Refractivity: 50.0755 cm^3
• Polarizability: 10.038326 Å^3
• Polar Surface Area: 80.58 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 215-220 °C; 215-220°C

Safety Information

• European Hazard Symbols: X; Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-36
• Safety Statements: 26-36/37; 26-36-60
• TSCA Listed: 否
• GHS Pictograms: GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H319
• GHS Precautionary statements: P280-P301+P310-P305+P351+P338-P321-P405-P501A; P301 + P310-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves

Product Information

• Purity: ≥98.0% (AT); 95+%; 98%
• Empirical Formula (Hill Notation): C3H5N5 · HCl

DETAILS

Sigma Aldrich - 76082

Application
Guanylating agent using water and alcohols as solvents, high yields, mild conditions;
Packaging
25 g in poly bottle