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4-(4-bromophenyl)-1,2-dimethyl-1,2,4-triazolidine-3,5-dione ID: ALA2287113
PubChem CID: 76309209
Max Phase: Preclinical
Molecular Formula: C10H10BrN3O2
Molecular Weight: 284.11
Molecule Type: Small molecule
This compound is available for customization.
Associated Items:
Names and Identifiers Canonical SMILES: Cn1c(=O)n(-c2ccc(Br)cc2)c(=O)n1C
Standard InChI: InChI=1S/C10H10BrN3O2/c1-12-9(15)14(10(16)13(12)2)8-5-3-7(11)4-6-8/h3-6H,1-2H3
Standard InChI Key: LUEUCEQLAUIXCL-UHFFFAOYSA-N
Molfile:
RDKit 2D
16 17 0 0 0 0 0 0 0 0999 V2000
10.0869 -2.6594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.9023 -2.6605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.3092 -1.9560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.9018 -1.2499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0833 -1.2527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.6801 -1.9578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.1264 -1.9562 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0
8.8616 -1.9580 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
8.3792 -1.2983 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6028 -1.5532 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
7.6052 -2.3704 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
8.3832 -2.6205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6381 -3.3969 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.6294 -0.5204 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.9402 -1.0748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9456 -2.8528 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0
2 3 1 0
3 4 2 0
4 5 1 0
5 6 2 0
6 1 1 0
3 7 1 0
8 9 1 0
9 10 1 0
10 11 1 0
11 12 1 0
12 8 1 0
6 8 1 0
12 13 2 0
9 14 2 0
10 15 1 0
11 16 1 0
M END Associated Targets(non-human) Molecule Features Natural Product: NoOral: NoChemical Probe: NoParenteral: NoMolecule Type: Small moleculeTopical: NoFirst In Class: NoBlack Box: NoChirality: NoAvailability: NoProdrug: No
Drug Indications MESH ID MESH Heading EFO IDs EFO Terms Max Phase for Indication References
Mechanisms of Action Mechanism of Action Action Type target ID Target Name Target Type Target Organism Binding Site Name References
Calculated Properties Molecular Weight: 284.11Molecular Weight (Monoisotopic): 282.9956AlogP: 0.64#Rotatable Bonds: 1Polar Surface Area: 48.93Molecular Species: ┄HBA: 5HBD: ┄#RO5 Violations: ┄HBA (Lipinski): 5HBD (Lipinski): ┄#RO5 Violations (Lipinski): ┄CX Acidic pKa: ┄CX Basic pKa: ┄CX LogP: 1.83CX LogD: 1.83Aromatic Rings: 2Heavy Atoms: 16QED Weighted: 0.77Np Likeness Score: -0.86
References 1. IIDA T, UCHIDA A, URAGUCHI R, SATO Y, BoGER P, WAKABAYASHI K. (1997) Peroxidizing Phytotoxicities of 1, 2-Dialkyl-1, 2, 4-triazolidines and 3, 4-Dialkyl-1, 3, 4-thiadiazolidines, 22 (4): [10.1584/jpestics.22.303 ]