Description

3H-1,2,4-Triazol-3-one, 5-(chloromethyl)-1,2-dihydro- (CAS: 252742-72-6) is a high-purity heterocyclic compound with the molecular formula C₃H₄ClN₃O, widely utilized in pharmaceutical research and organic synthesis. This white to off-white crystalline powder exhibits excellent stability under standard laboratory conditions, making it ideal for use as a key intermediate in the development of novel therapeutic agents, particularly in the synthesis of fosaprepitant derivatives. With a molecular weight of 133.54 g/mol, it is soluble in common organic solvents such as DMSO and methanol, ensuring ease of handling in laboratory applications. Rigorous quality control measures guarantee ≥98% purity (HPLC), meeting the stringent requirements of researchers and scientists in medicinal chemistry and drug discovery.

Properties

• CAS Number: 252742-72-6
• Complexity: 143
• IUPAC Name: 3-(chloromethyl)-1,4-dihydro-1,2,4-triazol-5-one
• InChI: InChI=1S/C3H4ClN3O/c4-1-2-5-3(8)7-6-2/h1H2,(H2,5,6,7,8)
• InChI Key: ZLRBJVJEQXBAAI-UHFFFAOYSA-N
• Exact Mass: 133.0042895
• Molecular Formula: C3H4ClN3O
• Molecular Weight: 133.54
• SMILES: C(C1=NNC(=O)N1)Cl
• Topological: 53.5
• Monoisotopic Mass: 133.0042895
• Synonyms: 252742-72-6, 3-CHLOROMETHYL-1,2,4-TRIAZOLIN-5-ONE, 5-Chloromethyl-2H-1,2,4-triazolin-3-one, 3H-1,2,4-Triazol-3-one, 5-(chloromethyl)-1,2-dihydro-, 5-(chloromethyl)-1,2-dihydro-3H-1,2,4-Triazol-3-one, 07IM7R18AS, 5-(chloromethyl)-2,4-dihydro-3H-1,2,4-triazol-3-one, DTXSID10435925, 5-(CHLOROMETHYL)-2,3-DIHYDRO-1H-1,2,4-TRIAZOL-3-ONE, DTXCID60386751, 607-678-2, 3-(Chloromethyl)-1H-1,2,4-triazol-5(4H)-one, 5-Chloromethyl-2,4-dihydro-[1,2,4]triazol-3-one, 5-(chloromethyl)-1,2-dihydro-1,2,4-triazol-3-one, 3-(Chloromethyl)-1,2,4-triazolin-5-one, MFCD07776630, UNII-07IM7R18AS, 5-Chloromethyl-2h-[1,2,4]triazol-3-ol, C3H4ClN3O, Fosaprepitant Impurity 18, 3-CHLOROMETHYL-1,2,4-TRIAZOL-5-ONE, SCHEMBL265211, SCHEMBL11325563, ZLRBJVJEQXBAAI-UHFFFAOYSA-N, BCP05840, AKOS005198858, AKOS015850605, AKOS017391668, AB42369, CS-W018467, FC72032, 3-Chloromethyl-1,2,4,-triazolin-5-one, AC-23960, DS-15262, SY030348, DB-067365, 5-(chloromethyl)-4H-1,2,4-triazol-3-ol, C3094, EN300-73772, A18529, C50036, 5-chloromethyl-2,4-dihydro-1,2,4-triazol-3-one, Chloromethyl)-1,2-dihydro-1,2,4-triazol-3-one, 3-(chloromethyl)-1,4-dihydro-1,2,4-triazol-5-one, 5-(Chloromethyl)-1,2-dihydro-3H-1,2,4-triazol-3-one; 5-(Chloromethyl)-2,4-dihydro-3H-1,2,4-triazol-3-one; 5-Chloromethyl-2,3-dihydro-4H-1,2,4-triazol-3-one; 3-Chloromethyl-1,2,4-triazolin-5-one;, 5-(chloromethyl)-2H-1,2,4-triazol-3(4H)-one;3-(Chloromethyl)-1H-1,2,4-triazol-5(4H)-one

This compound serves as a critical building block in the synthesis of fosaprepitant-related pharmaceuticals, particularly as an impurity reference standard. It is employed in the development of neurokinin-1 (NK1) receptor antagonists for antiemetic applications. Researchers also utilize it in heterocyclic chemistry studies to explore novel triazole derivatives with potential biological activity. Its chloromethyl group enables further functionalization via nucleophilic substitution reactions.

Safety and Hazards

GHS Hazard Statements

• H290 (25%): May be corrosive to metals [Warning Corrosive to Metals]
• H302 (50%): Harmful if swallowed [Warning Acute toxicity, oral]
• H314 (100%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]
• H318 (25%): Causes serious eye damage [Danger Serious eye damage/eye irritation]
• H319 (25%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
• H335 (25%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
• H341 (50%): Suspected of causing genetic defects [Warning Germ cell mutagenicity]
• H351 (50%): Suspected of causing cancer [Warning Carcinogenicity]

Precautionary Statements

• P203, P234, P260, P261, P264, P264+P265, P270, P271, P280, P301+P317, P301+P330+P331, P302+P361+P354, P304+P340, P305+P351+P338, P305+P354+P338, P316, P317, P318, P319, P321, P330, P337+P317, P363, P390, P403+P233, P405, P406, and P501

Hazard Classes and Categories

• Met. Corr. 1 (25%)
• Acute Tox. 4 (50%)
• Skin Corr. 1B (100%)
• Eye Dam. 1 (25%)
• Eye Irrit. 2 (25%)
• STOT SE 3 (25%)
• Muta. 2 (50%)
• Carc. 2 (50%)

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