2,4-Dihydro-5-methoxy-4-methyl-3H-1,2,4-triazol-3-one

C₄H₇N₃O₂CAS 135302-13-5129.12 g/mol

Open in Covalent MOL file

Properties

Molecular formula: C₄H₇N₃O₂
Molar mass: 129.12 g/mol
Exact mass: 129.0538 Da
logP: -0.47Crippen estimate
Polar surface area: 60.2 Å²
H-bond donors / acceptors: 1 / 4
Rotatable bonds: 1

Hazards

Warning

H317 May cause an allergic skin reaction100% of notifiers

Aggregated from 16 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P272, P280, P302+P352, P321, P333+P317, P362+P364, P501

Identifiers

CAS number

135302-13-5

SMILES

COc1nnc(O)n1C

InChIKey

AMHDHUVBOKXALL-UHFFFAOYSA-N

InChI

InChI=1S/C4H7N3O2/c1-7-3(8)5-6-4(7)9-2/h1-2H3,(H,5,8)

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Names and synonyms

4 names

3H-1,2,4-Triazol-3-one, 2,4-dihydro-5-methoxy-4-methyl-
5-Methoxy-4-methyl-2,4-dihydro-3H-1,2,4-triazol-3-one
3-Methoxy-4-methyl-1H-1,2,4-triazol-5-one
3-Methoxy-4-methyl-4,5-dihydro-1H-1,2,4-triazol-5-one

Work with 2,4-Dihydro-5-methoxy-4-methyl-3H-1,2,4-triazol-3-one

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

2-Methoxy-1,7,9-trimethylpurine-6,8-dione51168-26-435 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

Ethyl azidoacetate637-81-0

Elsewhere

PubChem CAS Common Chemistry NIST WebBook