CAS 16312-79-1 4-Methyl-1,2,4-triazolidine-3,5-dione (HCID 177735)

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Basic information

CAS: 16312-79-1
Standard SMILES: Cn1c(=O)[nH][nH]c1=O
InChIKey: XJOOWWMZMXBLAO-UHFFFAOYSA-N
Molecular formula: C3H5N3O2
Average molar mass: 115.09 g/mol
Monoisotopic mass: 115.0381764

Names & identifiers

Preferred name: 4-Methyl-1,2,4-triazolidine-3,5-dione
IUPAC: 4-methyl-1,2,4-triazolidine-3,5-dione
English name: 4-METHYL-1,2,4-TRIAZOLIDINE-3,5-DIONE
Molecular formula: C3H5N3O2
Molecular weight: 115.09

Names & synonyms

4-Methyl-1,2,4-triazolidine-3,5-dione1,2,4-Triazolidine-3,5-dione, 4-methyl-RefChem:524866826-657-04-Methylurazole16312-79-1MFCD00005227Bicarbamimide, N-methyl-4-methylurazol4-Methylurazole, 98%4-Methyltetrahydro-1H-1,2,4-triazole-3,5-dione4-Methyl-1H-1,2,4-triazole-3,5(2H,4H)-dione

Show more names

1,2-Dihydro-4-methyl-4H-1,2,4-triazole-3,5-dioneSCHEMBL1830346SCHEMBL3498214DTXSID20936791AKOS015916322AT21274SY1578964-Methyl-4H-1,2,4-triazole-3,5-diol

Database identifiers

CAS: 16312-79-1
PubChem CID: 177735
DTXSID: DTXSID20936791
EC Number: 826-657-0
Nikkaji: J236.680K

Properties

Computed structural properties

XLogP: -0.9
Topological polar surface area: 61.4 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 2
Rotatable bonds: 0
Heavy atoms: 8
Formal charge: 0
Complexity: 127

Physicochemical properties

Melting point: 235 · 235-237 °C(lit.)
Density: 1.356 · 1.356±0.06 g/cm3(Predicted)
storage temp.: 2 · 2-8°C
solubility: DMSO, Methanol
form: Solid
pka: 5.56 · 5.56±0.30(Predicted)
color: Pale Yellow
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319-H335
Precautionary statements: 264 · P264-P280-P302+P352-P321-P332+P313-P362-P264-P280-P305+P351+P338-P337+P313P
WGK Germany: 3 · 3

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 2 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Regulatory Information1,2,4-Triazolidine-3,5-dione, 4-methyl-: Does not have an individual approval but may be used under an appropriate group standard

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

Safety data

wgk: 3
Signal word: Warning
Symbol(GHS): GHS07
Hazard statements: H315-H319-H335
Precautionary statements: P264-P280-P302+P352-P321-P332+P313-P362-P264-P280-P305+P351+P338-P337+P313P

Chemistry & industry

Applications

Uses4-Methylurazole is an intermediate in the synthesis of N-Methyl-1,2,4-triazolinedione (M330850), a dienophile used in the partial elucidation of Trichogramma putative sex pheromone at trace levels.