chempirical

5-Ethyl-2,4-dihydro-4-(2-phenoxyethyl)-3H-1,2,4-triazol-3-one

C12H15N3O2CAS 95885-13-5233.27 g/mol

Open in Covalent MOL file
NNOHNO
EtherPhenol

Properties

Molecular formula
C12H15N3O2
Molar mass
233.27 g/mol
Exact mass
233.1164 Da
Melting point
135–138 °C
logP
1.63Crippen estimate
Polar surface area
60.2 Ų
H-bond donors / acceptors
1 / 4
Rotatable bonds
5

Identifiers

CAS number
95885-13-5
SMILES
CCc1nnc(O)n1CCOc1ccccc1
InChIKey
STUGRPIYVZOYAH-UHFFFAOYSA-N
InChI
InChI=1S/C12H15N3O2/c1-2-11-13-14-12(16)15(11)8-9-17-10-6-4-3-5-7-10/h3-7H,2,8-9H2,1H3,(H,14,16)

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

3 names
  • 3H-1,2,4-Triazol-3-one, 5-ethyl-2,4-dihydro-4-(2-phenoxyethyl)-
  • 4-(2-Phenoxyethyl)-5-ethyl-1,2,4-triazol-3-one
  • 3-Ethyl-4-(2-phenoxyethyl)-1H-1,2,4-triazol-5-one

Work with 5-Ethyl-2,4-dihydro-4-(2-phenoxyethyl)-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

Nefazodone83366-66-940 % similar Ethyl phenyl ether103-73-138 % similar Butyl phenyl ether1126-79-038 % similar Nefazodone hydrochloride82752-99-638 % similar 1,2-Diphenoxyethane104-66-538 % similar Phenoxyethanol122-99-637 % similar 3-Phenoxy-1-propanol6180-61-635 % similar 4-Phenyl-1,2,4-triazolidine-3,5-dione15988-11-133 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Same formula

1,1-Dimethylethyl 5-amino-1H-indazole-1-carboxylate129488-10-4 N-[3-[(2-Cyanoethyl)amino]-4-methoxyphenyl]acetamide26408-28-6 2-Oxo-4-phenylpyrrolidine-1-acetic acid hydrazide77472-71-0

Elsewhere

PubChem CAS Common Chemistry NIST WebBook