Mdl 27266

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Basic information

CAS: 116114-14-8
Standard SMILES: CCn1c(-c2ccc(Cl)cc2)nn(C)c1=O
InChIKey: HXPJLBHKHCQJBB-UHFFFAOYSA-N
Molecular formula: C11H12ClN3O
Average molar mass: 237.68 g/mol
Monoisotopic mass: 237.0668897

Overview

NMDA antagonist

Names & identifiers

Preferred name: Mdl 27266
IUPAC: 5-(4-chlorophenyl)-4-ethyl-2-methyl-1,2,4-triazol-3-one

Names & synonyms

116114-14-8Mdl 272666S2K4J17Q53H-1,2,4-Triazol-3-one, 5-(4-chlorophenyl)-4-ethyl-2,4-dihydro-2-methyl-DTXSID20151280MDL-27,266RefChem:925396DTXCID70737712,4-Dihydro-5-(4-chlorophenyl)-4-ethyl-2-methyl-3H-1,2,4-triazol-3-one5-(4-chlorophenyl)-4-ethyl-2-methyl-1,2,4-triazol-3-oneMDL-272665-(4-CHLOROPHENYL)-4-ETHYL-2,4-DIHYDRO-2-METHYL-3H-1,2,4-TRIAZOL-3-ONE

Show more names

3-(4-Chlorophenyl)-4-ethyl-1-methyl-1H-1,2,4-triazol-5(4H)-oneBRN 4191843CHEMBL96556UNII-6S2K4J17Q5orb3173565SCHEMBL3099989HXPJLBHKHCQJBB-UHFFFAOYSA-N3H-1,2,4-Triazol-3-one, 2,4-dihydro-5-(4-chlorophenyl)-4-ethyl-2-methyl-

Database identifiers

CAS: 116114-14-8
PubChem CID: 60655
DTXSID: DTXSID20151280
ChEMBL: CHEMBL96556
UNII: 6S2K4J17Q5
Nikkaji: J347.376G

Properties

Computed structural properties

XLogP: 2.2
Topological polar surface area: 35.9 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 2
Rotatable bonds: 2
Heavy atoms: 16
Formal charge: 0
Complexity: 310

Related reactions

3 records

New reaction record

HRID 701707As productTraining data from https://doi.org/10.1039/C8SC04228D (3/10)

HRID 1648246As productuspto-grants-1995_07

HRID 1708908As productuspto-grants-1990_08

Compound notes

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