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5-Chloromethyl-2H-1,2,4-triazolin-3-one

5-Chloromethyl-2H-1,2,4-triazolin-3-one - CAS 252742-72-6

Catalog:	BB018834
Product Name:	5-Chloromethyl-2H-1,2,4-triazolin-3-one
CAS:	252742-72-6
Synonyms:	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-triazolin-3-one

Technical Data

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Computed Properties

IUPAC Name:	3-(chloromethyl)-1,4-dihydro-1,2,4-triazol-5-one
Description:	5-Chloromethyl-2H-1,2,4-triazolin-3-one is an intermediate of Aprepitant, a novel selective neurokinin-1 (NK-1) receptor antagonist.
Molecular Weight:	133.54
Molecular Formula:	C3H4ClN3O
Canonical SMILES:	C(C1=NNC(=O)N1)Cl
InChI:	InChI=1S/C3H4ClN3O/c4-1-2-5-3(8)7-6-2/h1H2,(H2,5,6,7,8)
InChI Key:	ZLRBJVJEQXBAAI-UHFFFAOYSA-N
Melting Point:	199°C
Purity:	≥95%
Density:	1.83±0.1 g/cm3 (Predicted)
Solubility:	Soluble in DMSO, Methanol (Slightly)
Appearance:	White solid
Storage:	Store at -20°C
MDL:	MFCD07776630
LogP:	-0.16320

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